N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide

C32H35FN4O3S — CID 52944264

About N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide

N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide (PubChem CID 52944264) has the molecular formula C32H35FN4O3S and a molecular weight of 574.72 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
• PubChem CID: 52944264
• Molecular Formula: C32H35FN4O3S
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.24
• IUPAC Name: N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(F)c1
• InChI: InChI=1S/C32H35FN4O3S/c1-21-34-30-8-3-4-9-31(30)37(21)27-19-25-12-13-26(20-27)36(25)17-16-29(23-6-5-7-24(33)18-23)35-32(38)22-10-14-28(15-11-22)41(2,39)40/h3-11,14-15,18,25-27,29H,12-13,16-17,19-20H2,1-2H3,(H,35,38)/t25-,26+,27?,29-/m0/s1
• InChIKey: KRGWMEVFIXMGOH-JYZUEOAFSA-N
• XLogP: 5.62
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide?

The IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide (CID 52944264) is N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide.

What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide?

The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(F)c1.

What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide?

The InChIKey is KRGWMEVFIXMGOH-JYZUEOAFSA-N. The full InChI is InChI=1S/C32H35FN4O3S/c1-21-34-30-8-3-4-9-31(30)37(21)27-19-25-12-13-26(20-27)36(25)17-16-29(23-6-5-7-24(33)18-23)35-32(38)22-10-14-28(15-11-22)41(2,39)40/h3-11,14-15,18,25-27,29H,12-13,16-17,19-20H2,1-2H3,(H,35,38)/t25-,26+,27?,29-/m0/s1.

What are the key properties of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide?

N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide has a molecular weight of 574.72 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 52944264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).