1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C36H38F5N5O3S — CID 58728280

About 1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58728280) has the molecular formula C36H38F5N5O3S and a molecular weight of 715.79 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 58728280
• Molecular Formula: C36H38F5N5O3S
• Molecular Weight: 715.79 g/mol
• Exact Mass: 715.26
• IUPAC Name: 1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2ccc(NS(=O)(=O)C(F)(F)F)c(F)c2)CC1
• InChI: InChI=1S/C36H38F5N5O3S/c1-23-42-32-7-2-3-8-33(32)46(23)29-21-27-10-11-28(22-29)45(27)18-15-35(25-5-4-6-26(37)20-25)13-16-44(17-14-35)34(47)24-9-12-31(30(38)19-24)43-50(48,49)36(39,40)41/h2-9,12,19-20,27-29,43H,10-11,13-18,21-22H2,1H3
• InChIKey: AZOVILLNOAQNBP-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.79
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58728280) is 1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2ccc(NS(=O)(=O)C(F)(F)F)c(F)c2)CC1.

What is the InChIKey of 1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is AZOVILLNOAQNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F5N5O3S/c1-23-42-32-7-2-3-8-33(32)46(23)29-21-27-10-11-28(22-29)45(27)18-15-35(25-5-4-6-26(37)20-25)13-16-44(17-14-35)34(47)24-9-12-31(30(38)19-24)43-50(48,49)36(39,40)41/h2-9,12,19-20,27-29,43H,10-11,13-18,21-22H2,1H3.

What are the key properties of 1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 715.79 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58728280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).