3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide

C35H39F2N5O3S — CID 58728380

About 3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide

3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide (PubChem CID 58728380) has the molecular formula C35H39F2N5O3S and a molecular weight of 647.79 g/mol. Its IUPAC name is 3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
• PubChem CID: 58728380
• Molecular Formula: C35H39F2N5O3S
• Molecular Weight: 647.79 g/mol
• Exact Mass: 647.27
• IUPAC Name: 3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cc(S(N)(=O)=O)cc(F)c2F)CC1
• InChI: InChI=1S/C35H39F2N5O3S/c1-23-39-31-9-5-6-10-32(31)42(23)27-19-25-11-12-26(20-27)41(25)18-15-35(24-7-3-2-4-8-24)13-16-40(17-14-35)34(43)29-21-28(46(38,44)45)22-30(36)33(29)37/h2-10,21-22,25-27H,11-20H2,1H3,(H2,38,44,45)/t25-,26+,27?
• InChIKey: ZZGJIRIZTBFZSL-ZVBBVAIHSA-N
• XLogP: 5.70
• TPSA: 101.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.79
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide?

The IUPAC name of 3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide (CID 58728380) is 3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide.

What is the SMILES notation for 3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide?

The canonical SMILES for 3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cc(S(N)(=O)=O)cc(F)c2F)CC1.

What is the InChIKey of 3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide?

The InChIKey is ZZGJIRIZTBFZSL-ZVBBVAIHSA-N. The full InChI is InChI=1S/C35H39F2N5O3S/c1-23-39-31-9-5-6-10-32(31)42(23)27-19-25-11-12-26(20-27)41(25)18-15-35(24-7-3-2-4-8-24)13-16-40(17-14-35)34(43)29-21-28(46(38,44)45)22-30(36)33(29)37/h2-10,21-22,25-27H,11-20H2,1H3,(H2,38,44,45)/t25-,26+,27?.

What are the key properties of 3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide?

3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 647.79 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 58728380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).