benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate

C38H34F4N4O6S — CID 172618815

About benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate

benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate (PubChem CID 172618815) has the molecular formula C38H34F4N4O6S and a molecular weight of 750.77 g/mol. Its IUPAC name is benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate
• PubChem CID: 172618815
• Molecular Formula: C38H34F4N4O6S
• Molecular Weight: 750.77 g/mol
• Exact Mass: 750.21
• IUPAC Name: benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate
• SMILES: Cc1nc2cc(S(=O)(=O)N(C)c3ccc([C@H]4CC(=O)C[C@@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)OCc4ccccc4)cc3)ccc2n1C
• InChI: InChI=1S/C38H34F4N4O6S/c1-22-43-33-20-28(14-16-34(33)45(22)2)53(50,51)46(3)26-12-9-24(10-13-26)29-18-27(47)19-30(35(29)37(49)52-21-23-7-5-4-6-8-23)36(48)44-32-15-11-25(17-31(32)39)38(40,41)42/h4-17,20,29-30,35H,18-19,21H2,1-3H3,(H,44,48)/t29-,30-,35-/m1/s1
• InChIKey: SKSOUPWAFMHEPS-WAINPOFTSA-N
• XLogP: 6.93
• TPSA: 127.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.77
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate?

The IUPAC name of benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate (CID 172618815) is benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate.

What is the SMILES notation for benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate?

The canonical SMILES for benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate is Cc1nc2cc(S(=O)(=O)N(C)c3ccc([C@H]4CC(=O)C[C@@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)OCc4ccccc4)cc3)ccc2n1C.

What is the InChIKey of benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate?

The InChIKey is SKSOUPWAFMHEPS-WAINPOFTSA-N. The full InChI is InChI=1S/C38H34F4N4O6S/c1-22-43-33-20-28(14-16-34(33)45(22)2)53(50,51)46(3)26-12-9-24(10-13-26)29-18-27(47)19-30(35(29)37(49)52-21-23-7-5-4-6-8-23)36(48)44-32-15-11-25(17-31(32)39)38(40,41)42/h4-17,20,29-30,35H,18-19,21H2,1-3H3,(H,44,48)/t29-,30-,35-/m1/s1.

What are the key properties of benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate?

benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate has a molecular weight of 750.77 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 172618815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).