3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide

C27H31F3N4O — CID 67082091

About 3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide

3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide (PubChem CID 67082091) has the molecular formula C27H31F3N4O and a molecular weight of 484.57 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide
• PubChem CID: 67082091
• Molecular Formula: C27H31F3N4O
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.24
• IUPAC Name: 3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC(F)(F)F)c1ccccc1
• InChI: InChI=1S/C27H31F3N4O/c1-18-31-24-9-5-6-10-25(24)34(18)22-15-20-11-12-21(16-22)33(20)14-13-23(19-7-3-2-4-8-19)32-26(35)17-27(28,29)30/h2-10,20-23H,11-17H2,1H3,(H,32,35)/t20?,21?,22?,23-/m0/s1
• InChIKey: ZSEDQINSVQNSGQ-JVLTXYAPSA-N
• XLogP: 5.71
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide?

The IUPAC name of 3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide (CID 67082091) is 3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide.

What is the SMILES notation for 3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide?

The canonical SMILES for 3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC(F)(F)F)c1ccccc1.

What is the InChIKey of 3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide?

The InChIKey is ZSEDQINSVQNSGQ-JVLTXYAPSA-N. The full InChI is InChI=1S/C27H31F3N4O/c1-18-31-24-9-5-6-10-25(24)34(18)22-15-20-11-12-21(16-22)33(20)14-13-23(19-7-3-2-4-8-19)32-26(35)17-27(28,29)30/h2-10,20-23H,11-17H2,1H3,(H,32,35)/t20?,21?,22?,23-/m0/s1.

What are the key properties of 3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide?

3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide has a molecular weight of 484.57 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide is sourced from PubChem (CID 67082091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).