(3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide

C36H42F4N4O3S — CID 172618517

About (3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide

(3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide (PubChem CID 172618517) has the molecular formula C36H42F4N4O3S and a molecular weight of 686.82 g/mol. Its IUPAC name is (3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide.

Molecular Properties

• Compound Name: (3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide
• PubChem CID: 172618517
• Molecular Formula: C36H42F4N4O3S
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.29
• IUPAC Name: (3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide
• SMILES: Cc1nc2cc(SN(C)c3ccc(C(CCO)[C@@H](C)C(CCC4(C)COC4)C(=O)Nc4ccc(C(F)(F)F)cc4F)cc3)ccc2n1C
• InChI: InChI=1S/C36H42F4N4O3S/c1-22(29(14-16-35(3)20-47-21-35)34(46)42-31-12-8-25(18-30(31)37)36(38,39)40)28(15-17-45)24-6-9-26(10-7-24)44(5)48-27-11-13-33-32(19-27)41-23(2)43(33)4/h6-13,18-19,22,28-29,45H,14-17,20-21H2,1-5H3,(H,42,46)/t22-,28?,29?/m1/s1
• InChIKey: DDFIPZPBQNMMNX-JOLTYGGCSA-N
• XLogP: 8.36
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
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 (3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide?

The IUPAC name of (3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide (CID 172618517) is (3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide.

What is the SMILES notation for (3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide?

The canonical SMILES for (3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide is Cc1nc2cc(SN(C)c3ccc(C(CCO)[C@@H](C)C(CCC4(C)COC4)C(=O)Nc4ccc(C(F)(F)F)cc4F)cc3)ccc2n1C.

What is the InChIKey of (3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide?

The InChIKey is DDFIPZPBQNMMNX-JOLTYGGCSA-N. The full InChI is InChI=1S/C36H42F4N4O3S/c1-22(29(14-16-35(3)20-47-21-35)34(46)42-31-12-8-25(18-30(31)37)36(38,39)40)28(15-17-45)24-6-9-26(10-7-24)44(5)48-27-11-13-33-32(19-27)41-23(2)43(33)4/h6-13,18-19,22,28-29,45H,14-17,20-21H2,1-5H3,(H,42,46)/t22-,28?,29?/m1/s1.

What are the key properties of (3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide?

(3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide has a molecular weight of 686.82 g/mol, XLogP of 8.36, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-3-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]hexanamide is sourced from PubChem (CID 172618517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).