Mdl 104168
TL;DR: Mdl 104168 (CAS 158268-42-9) is a chemical compound with molecular formula C27H30F2N4O6 and molecular weight 544.2133 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-[(9S,12S)-5-benzyl-4,7,10-trioxo-9-propan-2-yl-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2,2-difluoro-3-oxopropanamide
Also Known As: Mdl 104168, Mdl 104,168, alpha,alpha-Difluoro-9-(1-methylethyl)-beta,4,7,10-tetraoxo-N-(phenylmethyl)-2-oxa-5,8,11-tetrabicyclo(12.2.2)octadeca-14,16,17-triene-12-propanamide, 2-Oxa-5,8,11-triazabicyclo(12.2.2)octadeca-14,16,17-triene-12-propanamide, alpha,alpha-difluoro-9-(1-methylethyl)-beta,4,7,10-tetraoxo-N-(phenylmethyl)-, (9S-(9R*,12R*))-, 3-[(3S,6S)-10-benzyl-5,8,11-trioxo-6-propan-2-yl-13-oxa-4,7,10-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]-2,2-difluoro-3-oxopropanamide
Technical Specifications
| Molecular Formula | C27H30F2N4O6 |
| Molecular Weight | 544.2133 g/mol |
| XLogP | 2.6 |
| Topological Polar Surface Area (TPSA) | 148.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 544.2133 Da |
| Heavy Atoms | 39 |
| Complexity | 916.0 |
| SMILES | CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCC(=O)N(CC(=O)N1)CC3=CC=CC=C3)C(=O)C(C(=O)N)(F)F |
| InChIKey | MVKGTDBRRUDJAK-REWPJTCUSA-N |
Chemical Property Profile of Mdl 104168
Property Insights of Mdl 104168
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Mdl 104168. The TPSA of 148.0 Ų indicates high polarity, suggesting Mdl 104168 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Mdl 104168 has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Mdl 104168?
The CAS number of Mdl 104168 is 158268-42-9.
What is the molecular formula of Mdl 104168?
The molecular formula of Mdl 104168 is C27H30F2N4O6.
What is the molecular weight of Mdl 104168?
The molecular weight of Mdl 104168 is 544.2133 g/mol.
Where can I buy Mdl 104168?
You can request a quote for Mdl 104168 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Mdl 104168?
Yes, CoreyChem provides custom synthesis services for Mdl 104168 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.