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

C25H28ClF7N4O2 — CID 87844771

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

4-[(2-aminoacetyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride (PubChem CID 87844771) has the molecular formula C25H28ClF7N4O2 and a molecular weight of 584.96 g/mol. Its IUPAC name is 4-[(2-aminoacetyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(2-aminoacetyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride
• PubChem CID: 87844771
• Molecular Formula: C25H28ClF7N4O2
• Molecular Weight: 584.96 g/mol
• Exact Mass: 584.18
• IUPAC Name: 4-[(2-aminoacetyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride
• SMILES: Cc1cc(F)ccc1C1CC(NC(=O)CN)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
• InChI: InChI=1S/C25H27F7N4O2.ClH/c1-14-7-18(26)3-4-20(14)21-11-19(34-22(37)12-33)5-6-36(21)23(38)35(2)13-15-8-16(24(27,28)29)10-17(9-15)25(30,31)32;/h3-4,7-10,19,21H,5-6,11-13,33H2,1-2H3,(H,34,37);1H
• InChIKey: IEKVQNUOKGKRBJ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.96
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(2-aminoacetyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride (CID 87844771) is 4-[(2-aminoacetyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride.

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

The canonical SMILES for 4-[(2-aminoacetyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride is Cc1cc(F)ccc1C1CC(NC(=O)CN)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.

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

The InChIKey is IEKVQNUOKGKRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F7N4O2.ClH/c1-14-7-18(26)3-4-20(14)21-11-19(34-22(37)12-33)5-6-36(21)23(38)35(2)13-15-8-16(24(27,28)29)10-17(9-15)25(30,31)32;/h3-4,7-10,19,21H,5-6,11-13,33H2,1-2H3,(H,34,37);1H.

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

4-[(2-aminoacetyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride has a molecular weight of 584.96 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-aminoacetyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 87844771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).