2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone

C36H47F6N3O — CID 162547439

About 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone

2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone (PubChem CID 162547439) has the molecular formula C36H47F6N3O and a molecular weight of 651.78 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone
• PubChem CID: 162547439
• Molecular Formula: C36H47F6N3O
• Molecular Weight: 651.78 g/mol
• Exact Mass: 651.36
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone
• SMILES: Cc1ccc([C@]2(CCN3CCN(C4CCCCC4)CC3)CCCCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1C
• InChI: InChI=1S/C36H47F6N3O/c1-26-10-11-29(20-27(26)2)34(13-15-43-16-18-44(19-17-43)32-8-4-3-5-9-32)12-6-7-14-45(25-34)33(46)23-28-21-30(35(37,38)39)24-31(22-28)36(40,41)42/h10-11,20-22,24,32H,3-9,12-19,23,25H2,1-2H3/t34-/m0/s1
• InChIKey: XHWUQAZIJWVVHL-UMSFTDKQSA-N
• XLogP: 8.17
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.78
LogP ≤ 5	8.17
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-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone (CID 162547439) is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone is Cc1ccc([C@]2(CCN3CCN(C4CCCCC4)CC3)CCCCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1C.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone?

The InChIKey is XHWUQAZIJWVVHL-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H47F6N3O/c1-26-10-11-29(20-27(26)2)34(13-15-43-16-18-44(19-17-43)32-8-4-3-5-9-32)12-6-7-14-45(25-34)33(46)23-28-21-30(35(37,38)39)24-31(22-28)36(40,41)42/h10-11,20-22,24,32H,3-9,12-19,23,25H2,1-2H3/t34-/m0/s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone?

2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone has a molecular weight of 651.78 g/mol, XLogP of 8.17, 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-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 162547439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).