2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride

C30H30ClF7N4O2 — CID 87845169

About 2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride

2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride (PubChem CID 87845169) has the molecular formula C30H30ClF7N4O2 and a molecular weight of 647.04 g/mol. Its IUPAC name is 2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride
• PubChem CID: 87845169
• Molecular Formula: C30H30ClF7N4O2
• Molecular Weight: 647.04 g/mol
• Exact Mass: 646.19
• IUPAC Name: 2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride
• SMILES: Cc1cc(F)ccc1C1(NC(=O)c2ccc(N)cc2)CCCCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
• InChI: InChI=1S/C30H29F7N4O2.ClH/c1-18-13-23(31)7-10-25(18)28(39-26(42)20-5-8-24(38)9-6-20)11-3-4-12-41(28)27(43)40(2)17-19-14-21(29(32,33)34)16-22(15-19)30(35,36)37;/h5-10,13-16H,3-4,11-12,17,38H2,1-2H3,(H,39,42);1H
• InChIKey: HFLQWOOCXNEMGZ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.04
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride?

The IUPAC name of 2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride (CID 87845169) is 2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride.

What is the SMILES notation for 2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride?

The canonical SMILES for 2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride is Cc1cc(F)ccc1C1(NC(=O)c2ccc(N)cc2)CCCCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.

What is the InChIKey of 2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride?

The InChIKey is HFLQWOOCXNEMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F7N4O2.ClH/c1-18-13-23(31)7-10-25(18)28(39-26(42)20-5-8-24(38)9-6-20)11-3-4-12-41(28)27(43)40(2)17-19-14-21(29(32,33)34)16-22(15-19)30(35,36)37;/h5-10,13-16H,3-4,11-12,17,38H2,1-2H3,(H,39,42);1H.

What are the key properties of 2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride?

2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride has a molecular weight of 647.04 g/mol, XLogP of 7.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-aminobenzoyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 87845169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).