2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone

C33H34Cl2F6N4O — CID 15887535

About 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone

2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone (PubChem CID 15887535) has the molecular formula C33H34Cl2F6N4O and a molecular weight of 687.56 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone
• PubChem CID: 15887535
• Molecular Formula: C33H34Cl2F6N4O
• Molecular Weight: 687.56 g/mol
• Exact Mass: 686.20
• IUPAC Name: 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone
• SMILES: O=C(CNC1CCN(Cc2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C33H34Cl2F6N4O/c34-28-7-6-24(16-29(28)35)30-21-44(20-23-14-25(32(36,37)38)17-26(15-23)33(39,40)41)12-13-45(30)31(46)18-42-27-8-10-43(11-9-27)19-22-4-2-1-3-5-22/h1-7,14-17,27,30,42H,8-13,18-21H2
• InChIKey: ULYWOUKJBBDKEC-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.56
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone (CID 15887535) is 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone is O=C(CNC1CCN(Cc2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone?

The InChIKey is ULYWOUKJBBDKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2F6N4O/c34-28-7-6-24(16-29(28)35)30-21-44(20-23-14-25(32(36,37)38)17-26(15-23)33(39,40)41)12-13-45(30)31(46)18-42-27-8-10-43(11-9-27)19-22-4-2-1-3-5-22/h1-7,14-17,27,30,42H,8-13,18-21H2.

What are the key properties of 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone?

2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 687.56 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 15887535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).