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

C38H46FN5O3S — CID 58728421

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

4-fluoro-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide (PubChem CID 58728421) has the molecular formula C38H46FN5O3S and a molecular weight of 671.88 g/mol. Its IUPAC name is 4-fluoro-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide
• PubChem CID: 58728421
• Molecular Formula: C38H46FN5O3S
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.33
• IUPAC Name: 4-fluoro-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide
• SMILES: CCCNS(=O)(=O)c1ccc(F)c(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1
• InChI: InChI=1S/C38H46FN5O3S/c1-3-20-40-48(46,47)32-15-16-34(39)33(26-32)37(45)42-21-17-38(18-22-42,28-9-5-4-6-10-28)19-23-43-29-13-14-30(43)25-31(24-29)44-27(2)41-35-11-7-8-12-36(35)44/h4-12,15-16,26,29-31,40H,3,13-14,17-25H2,1-2H3/t29-,30+,31?
• InChIKey: NHNLAEPNRQUOKO-BETPUDKTSA-N
• XLogP: 6.60
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide (CID 58728421) is 4-fluoro-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide.

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

The canonical SMILES for 4-fluoro-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(F)c(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1.

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

The InChIKey is NHNLAEPNRQUOKO-BETPUDKTSA-N. The full InChI is InChI=1S/C38H46FN5O3S/c1-3-20-40-48(46,47)32-15-16-34(39)33(26-32)37(45)42-21-17-38(18-22-42,28-9-5-4-6-10-28)19-23-43-29-13-14-30(43)25-31(24-29)44-27(2)41-35-11-7-8-12-36(35)44/h4-12,15-16,26,29-31,40H,3,13-14,17-25H2,1-2H3/t29-,30+,31?.

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

4-fluoro-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide has a molecular weight of 671.88 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 58728421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).