1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C32H40Cl2F3N3O4 — CID 18538520

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

1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18538520) has the molecular formula C32H40Cl2F3N3O4 and a molecular weight of 658.59 g/mol. Its IUPAC name is 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18538520
• Molecular Formula: C32H40Cl2F3N3O4
• Molecular Weight: 658.59 g/mol
• Exact Mass: 657.23
• IUPAC Name: 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H39Cl2N3O2.C2HF3O2/c1-23(36)34-18-12-27(13-19-34)30(37)35(22-26-8-9-28(31)29(32)21-26)15-5-14-33-16-10-25(11-17-33)20-24-6-3-2-4-7-24;3-2(4,5)1(6)7/h2-4,6-9,21,25,27H,5,10-20,22H2,1H3;(H,6,7)
• InChIKey: OPLJAGGMCIHRKO-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.59
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 18538520) is 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is OPLJAGGMCIHRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2N3O2.C2HF3O2/c1-23(36)34-18-12-27(13-19-34)30(37)35(22-26-8-9-28(31)29(32)21-26)15-5-14-33-16-10-25(11-17-33)20-24-6-3-2-4-7-24;3-2(4,5)1(6)7/h2-4,6-9,21,25,27H,5,10-20,22H2,1H3;(H,6,7).

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

1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 658.59 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18538520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).