1-acetyl-N-[3-[(4-tert-butylcyclohexyl)amino]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C35H55ClF3N5O5 — CID 69183207

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

1-acetyl-N-[3-[(4-tert-butylcyclohexyl)amino]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69183207) has the molecular formula C35H55ClF3N5O5 and a molecular weight of 718.30 g/mol. Its IUPAC name is 1-acetyl-N-[3-[(4-tert-butylcyclohexyl)amino]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-[(4-tert-butylcyclohexyl)amino]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69183207
• Molecular Formula: C35H55ClF3N5O5
• Molecular Weight: 718.30 g/mol
• Exact Mass: 717.38
• IUPAC Name: 1-acetyl-N-[3-[(4-tert-butylcyclohexyl)amino]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(C(=O)N(CCCNC2CCC(C(C)(C)C)CC2)c2cccc(Cl)c2)CC1.NC(=O)N1CCCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H42ClN3O2.C6H12N2O.C2HF3O2/c1-20(32)30-17-13-21(14-18-30)26(33)31(25-8-5-7-23(28)19-25)16-6-15-29-24-11-9-22(10-12-24)27(2,3)4;7-6(9)8-4-2-1-3-5-8;3-2(4,5)1(6)7/h5,7-8,19,21-22,24,29H,6,9-18H2,1-4H3;1-5H2,(H2,7,9);(H,6,7)
• InChIKey: HNCGSRBRCUTHCF-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 136.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.30
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-acetyl-N-[3-[(4-tert-butylcyclohexyl)amino]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 69183207) is 1-acetyl-N-[3-[(4-tert-butylcyclohexyl)amino]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-acetyl-N-[3-[(4-tert-butylcyclohexyl)amino]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(=O)N(CCCNC2CCC(C(C)(C)C)CC2)c2cccc(Cl)c2)CC1.NC(=O)N1CCCCC1.O=C(O)C(F)(F)F.

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

The InChIKey is HNCGSRBRCUTHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42ClN3O2.C6H12N2O.C2HF3O2/c1-20(32)30-17-13-21(14-18-30)26(33)31(25-8-5-7-23(28)19-25)16-6-15-29-24-11-9-22(10-12-24)27(2,3)4;7-6(9)8-4-2-1-3-5-8;3-2(4,5)1(6)7/h5,7-8,19,21-22,24,29H,6,9-18H2,1-4H3;1-5H2,(H2,7,9);(H,6,7).

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

1-acetyl-N-[3-[(4-tert-butylcyclohexyl)amino]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;piperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 718.30 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[3-[(4-tert-butylcyclohexyl)amino]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69183207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).