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

C33H32Cl2F6N4O2 — CID 15887537

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

2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone (PubChem CID 15887537) has the molecular formula C33H32Cl2F6N4O2 and a molecular weight of 701.54 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone
• PubChem CID: 15887537
• Molecular Formula: C33H32Cl2F6N4O2
• Molecular Weight: 701.54 g/mol
• Exact Mass: 700.18
• IUPAC Name: 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C33H32Cl2F6N4O2/c34-27-7-6-22(16-28(27)35)29-20-44(31(47)23-14-24(32(36,37)38)17-25(15-23)33(39,40)41)12-13-45(29)30(46)18-42-26-8-10-43(11-9-26)19-21-4-2-1-3-5-21/h1-7,14-17,26,29,42H,8-13,18-20H2
• InChIKey: WSYQSMJFBSIBRN-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.54
LogP ≤ 5	7.31
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)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone (CID 15887537) is 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-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)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1.

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

The InChIKey is WSYQSMJFBSIBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2F6N4O2/c34-27-7-6-22(16-28(27)35)29-20-44(31(47)23-14-24(32(36,37)38)17-25(15-23)33(39,40)41)12-13-45(29)30(46)18-42-26-8-10-43(11-9-26)19-21-4-2-1-3-5-21/h1-7,14-17,26,29,42H,8-13,18-20H2.

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

2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 701.54 g/mol, XLogP of 7.31, 7 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)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 15887537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).