1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide

C24H30ClFN2O — CID 94025120

About 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide (PubChem CID 94025120) has the molecular formula C24H30ClFN2O and a molecular weight of 416.97 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide
• PubChem CID: 94025120
• Molecular Formula: C24H30ClFN2O
• Molecular Weight: 416.97 g/mol
• Exact Mass: 416.20
• IUPAC Name: 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1)c1ccccc1
• InChI: InChI=1S/C24H30ClFN2O/c1-17(2)15-23(18-7-4-3-5-8-18)27-24(29)19-11-13-28(14-12-19)16-20-21(25)9-6-10-22(20)26/h3-10,17,19,23H,11-16H2,1-2H3,(H,27,29)/t23-/m0/s1
• InChIKey: GBGLIOGULUAOMU-QHCPKHFHSA-N
• XLogP: 5.59
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.97
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide (CID 94025120) is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide is CC(C)C[C@H](NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1)c1ccccc1.

What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide?

The InChIKey is GBGLIOGULUAOMU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H30ClFN2O/c1-17(2)15-23(18-7-4-3-5-8-18)27-24(29)19-11-13-28(14-12-19)16-20-21(25)9-6-10-22(20)26/h3-10,17,19,23H,11-16H2,1-2H3,(H,27,29)/t23-/m0/s1.

What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide?

1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide has a molecular weight of 416.97 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide is sourced from PubChem (CID 94025120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).