2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone

C34H42ClF6N3O — CID 22866276

About 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone

2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone (PubChem CID 22866276) has the molecular formula C34H42ClF6N3O and a molecular weight of 658.17 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone
• PubChem CID: 22866276
• Molecular Formula: C34H42ClF6N3O
• Molecular Weight: 658.17 g/mol
• Exact Mass: 657.29
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone
• SMILES: O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC[C@](CCN2CCC(N3CCCCC3)CC2)(c2cccc(Cl)c2)C1
• InChI: InChI=1S/C34H42ClF6N3O/c35-29-8-6-7-26(23-29)32(12-18-42-16-9-30(10-17-42)43-13-3-1-4-14-43)11-2-5-15-44(24-32)31(45)21-25-19-27(33(36,37)38)22-28(20-25)34(39,40)41/h6-8,19-20,22-23,30H,1-5,9-18,21,24H2/t32-/m1/s1
• InChIKey: LPSYOPCAYVQPJR-JGCGQSQUSA-N
• XLogP: 8.21
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.17
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone (CID 22866276) is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC[C@](CCN2CCC(N3CCCCC3)CC2)(c2cccc(Cl)c2)C1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone?

The InChIKey is LPSYOPCAYVQPJR-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H42ClF6N3O/c35-29-8-6-7-26(23-29)32(12-18-42-16-9-30(10-17-42)43-13-3-1-4-14-43)11-2-5-15-44(24-32)31(45)21-25-19-27(33(36,37)38)22-28(20-25)34(39,40)41/h6-8,19-20,22-23,30H,1-5,9-18,21,24H2/t32-/m1/s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone?

2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone has a molecular weight of 658.17 g/mol, XLogP of 8.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone is sourced from PubChem (CID 22866276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).