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

C30H30F7N3O — CID 91140649

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

4-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 91140649) has the molecular formula C30H30F7N3O and a molecular weight of 581.58 g/mol. Its IUPAC name is 4-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
• PubChem CID: 91140649
• Molecular Formula: C30H30F7N3O
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.23
• IUPAC Name: 4-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1C1CC(NCc2ccccc2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H30F7N3O/c1-19-12-24(31)8-9-26(19)27-16-25(38-17-20-6-4-3-5-7-20)10-11-40(27)28(41)39(2)18-21-13-22(29(32,33)34)15-23(14-21)30(35,36)37/h3-9,12-15,25,27,38H,10-11,16-18H2,1-2H3
• InChIKey: LOLBBARXJALRFE-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (CID 91140649) is 4-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

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

The canonical SMILES for 4-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1C1CC(NCc2ccccc2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is LOLBBARXJALRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F7N3O/c1-19-12-24(31)8-9-26(19)27-16-25(38-17-20-6-4-3-5-7-20)10-11-40(27)28(41)39(2)18-21-13-22(29(32,33)34)15-23(14-21)30(35,36)37/h3-9,12-15,25,27,38H,10-11,16-18H2,1-2H3.

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

4-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 581.58 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 91140649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).