1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide

C27H34F3N3O — CID 70554669

About 1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide

1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide (PubChem CID 70554669) has the molecular formula C27H34F3N3O and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide
• PubChem CID: 70554669
• Molecular Formula: C27H34F3N3O
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.27
• IUPAC Name: 1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide
• SMILES: O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C1(c2ccccc2)CCCCC1
• InChI: InChI=1S/C27H34F3N3O/c28-27(29,30)23-11-7-12-24(21-23)33-19-17-32(18-20-33)16-8-15-31-25(34)26(13-5-2-6-14-26)22-9-3-1-4-10-22/h1,3-4,7,9-12,21H,2,5-6,8,13-20H2,(H,31,34)
• InChIKey: DVNVZPPBEWDGSL-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide (CID 70554669) is 1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide is O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C1(c2ccccc2)CCCCC1.

What is the InChIKey of 1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide?

The InChIKey is DVNVZPPBEWDGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O/c28-27(29,30)23-11-7-12-24(21-23)33-19-17-32(18-20-33)16-8-15-31-25(34)26(13-5-2-6-14-26)22-9-3-1-4-10-22/h1,3-4,7,9-12,21H,2,5-6,8,13-20H2,(H,31,34).

What are the key properties of 1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide?

1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70554669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).