2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide

C36H39ClF3N5O3S — CID 54580096

About 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide

2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 54580096) has the molecular formula C36H39ClF3N5O3S and a molecular weight of 714.25 g/mol. Its IUPAC name is 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide
• PubChem CID: 54580096
• Molecular Formula: C36H39ClF3N5O3S
• Molecular Weight: 714.25 g/mol
• Exact Mass: 713.24
• IUPAC Name: 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
• InChI: InChI=1S/C36H39ClF3N5O3S/c1-23-42-31-7-2-3-8-32(31)45(23)29-21-27-10-11-28(22-29)44(27)18-15-35(25-5-4-6-26(20-25)36(38,39)40)13-16-43(17-14-35)34(46)24-9-12-30(37)33(19-24)49(41,47)48/h2-9,12,19-20,27-29H,10-11,13-18,21-22H2,1H3,(H2,41,47,48)
• InChIKey: LRWZYUPRBGDZAM-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 101.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.25
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide?

The IUPAC name of 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide (CID 54580096) is 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide?

The canonical SMILES for 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1.

What is the InChIKey of 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide?

The InChIKey is LRWZYUPRBGDZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClF3N5O3S/c1-23-42-31-7-2-3-8-32(31)45(23)29-21-27-10-11-28(22-29)44(27)18-15-35(25-5-4-6-26(20-25)36(38,39)40)13-16-43(17-14-35)34(46)24-9-12-30(37)33(19-24)49(41,47)48/h2-9,12,19-20,27-29H,10-11,13-18,21-22H2,1H3,(H2,41,47,48).

What are the key properties of 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide?

2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 714.25 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 54580096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).