1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C32H40F5N3O4 — CID 18538765

About 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18538765) has the molecular formula C32H40F5N3O4 and a molecular weight of 625.68 g/mol. Its IUPAC name is 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18538765
• Molecular Formula: C32H40F5N3O4
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.29
• IUPAC Name: 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2c(F)cccc2F)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H39F2N3O2.C2HF3O2/c1-23(36)34-19-13-26(14-20-34)30(37)35(22-27-28(31)9-5-10-29(27)32)16-6-15-33-17-11-25(12-18-33)21-24-7-3-2-4-8-24;3-2(4,5)1(6)7/h2-5,7-10,25-26H,6,11-22H2,1H3;(H,6,7)
• InChIKey: AMCCAHUVFCXNHH-UHFFFAOYSA-N
• XLogP: 5.53
• 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	625.68
LogP ≤ 5	5.53
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-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 18538765) is 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2c(F)cccc2F)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is AMCCAHUVFCXNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N3O2.C2HF3O2/c1-23(36)34-19-13-26(14-20-34)30(37)35(22-27-28(31)9-5-10-29(27)32)16-6-15-33-17-11-25(12-18-33)21-24-7-3-2-4-8-24;3-2(4,5)1(6)7/h2-5,7-10,25-26H,6,11-22H2,1H3;(H,6,7).

What are the key properties of 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 625.68 g/mol, XLogP of 5.53, 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-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18538765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).