(2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide

C37H40F4N4O3S — CID 172617865

About (2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide

(2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide (PubChem CID 172617865) has the molecular formula C37H40F4N4O3S and a molecular weight of 696.81 g/mol. Its IUPAC name is (2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide
• PubChem CID: 172617865
• Molecular Formula: C37H40F4N4O3S
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.28
• IUPAC Name: (2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide
• SMILES: Cc1nc2cc(SN(C)c3ccc(C4=CC(OCC5CCOCC5)CC(C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C)cc3)ccc2n1C
• InChI: InChI=1S/C37H40F4N4O3S/c1-22-30(25-5-8-27(9-6-25)45(4)49-29-10-12-35-34(20-29)42-23(2)44(35)3)18-28(48-21-24-13-15-47-16-14-24)19-31(22)36(46)43-33-11-7-26(17-32(33)38)37(39,40)41/h5-12,17-18,20,22,24,28,31H,13-16,19,21H2,1-4H3,(H,43,46)/t22-,28?,31?/m1/s1
• InChIKey: JBPRIBGSELIWTH-COEKJAFYSA-N
• XLogP: 8.67
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide?

The IUPAC name of (2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide (CID 172617865) is (2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide.

What is the SMILES notation for (2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide?

The canonical SMILES for (2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide is Cc1nc2cc(SN(C)c3ccc(C4=CC(OCC5CCOCC5)CC(C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C)cc3)ccc2n1C.

What is the InChIKey of (2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide?

The InChIKey is JBPRIBGSELIWTH-COEKJAFYSA-N. The full InChI is InChI=1S/C37H40F4N4O3S/c1-22-30(25-5-8-27(9-6-25)45(4)49-29-10-12-35-34(20-29)42-23(2)44(35)3)18-28(48-21-24-13-15-47-16-14-24)19-31(22)36(46)43-33-11-7-26(17-32(33)38)37(39,40)41/h5-12,17-18,20,22,24,28,31H,13-16,19,21H2,1-4H3,(H,43,46)/t22-,28?,31?/m1/s1.

What are the key properties of (2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide?

(2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide has a molecular weight of 696.81 g/mol, XLogP of 8.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-5-(oxan-4-ylmethoxy)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 172617865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).