(3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide

C29H33FN2O2 — CID 92996176

About (3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide

(3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide (PubChem CID 92996176) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is (3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide
• PubChem CID: 92996176
• Molecular Formula: C29H33FN2O2
• Molecular Weight: 460.59 g/mol
• Exact Mass: 460.25
• IUPAC Name: (3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)[C@H]2C[C@@H](c3cccc(C)c3)CN(Cc3ccccc3F)C2)cc1
• InChI: InChI=1S/C29H33FN2O2/c1-21-6-5-8-23(16-21)25-17-26(20-32(19-25)18-24-7-3-4-9-28(24)30)29(33)31-15-14-22-10-12-27(34-2)13-11-22/h3-13,16,25-26H,14-15,17-20H2,1-2H3,(H,31,33)/t25-,26+/m1/s1
• InChIKey: LCEMTHGHRHBMCJ-FTJBHMTQSA-N
• XLogP: 5.11
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide?

The IUPAC name of (3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide (CID 92996176) is (3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide?

The canonical SMILES for (3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide is COc1ccc(CCNC(=O)[C@H]2C[C@@H](c3cccc(C)c3)CN(Cc3ccccc3F)C2)cc1.

What is the InChIKey of (3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide?

The InChIKey is LCEMTHGHRHBMCJ-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-21-6-5-8-23(16-21)25-17-26(20-32(19-25)18-24-7-3-4-9-28(24)30)29(33)31-15-14-22-10-12-27(34-2)13-11-22/h3-13,16,25-26H,14-15,17-20H2,1-2H3,(H,31,33)/t25-,26+/m1/s1.

What are the key properties of (3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide?

(3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide has a molecular weight of 460.59 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92996176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).