1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C30H38ClF3N4O4 — CID 18539187

About 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18539187) has the molecular formula C30H38ClF3N4O4 and a molecular weight of 611.11 g/mol. Its IUPAC name is 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18539187
• Molecular Formula: C30H38ClF3N4O4
• Molecular Weight: 611.11 g/mol
• Exact Mass: 610.25
• IUPAC Name: 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccccc3)CC2)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H37ClN4O2.C2HF3O2/c1-23(34)32-15-11-25(12-16-32)28(35)33(27-10-5-9-26(29)21-27)14-6-13-30-17-19-31(20-18-30)22-24-7-3-2-4-8-24;3-2(4,5)1(6)7/h2-5,7-10,21,25H,6,11-20,22H2,1H3;(H,6,7)
• InChIKey: ZGOOHSUQTNAFJK-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.11
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 18539187) is 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccccc3)CC2)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZGOOHSUQTNAFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O2.C2HF3O2/c1-23(34)32-15-11-25(12-16-32)28(35)33(27-10-5-9-26(29)21-27)14-6-13-30-17-19-31(20-18-30)22-24-7-3-2-4-8-24;3-2(4,5)1(6)7/h2-5,7-10,21,25H,6,11-20,22H2,1H3;(H,6,7).

What are the key properties of 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 611.11 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18539187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).