(3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide

C28H31N3O2 — CID 92557629

About (3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92557629) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 92557629
• Molecular Formula: C28H31N3O2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.24
• IUPAC Name: (3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)Cc2ccc(C)cc2)C1
• InChI: InChI=1S/C28H31N3O2/c1-21-10-12-22(13-11-21)17-26(32)31-16-6-14-28(20-31,27(33)29-2)18-23-7-3-4-9-25(23)24-8-5-15-30-19-24/h3-5,7-13,15,19H,6,14,16-18,20H2,1-2H3,(H,29,33)/t28-/m0/s1
• InChIKey: YTEMMHHJTQFUBR-NDEPHWFRSA-N
• XLogP: 4.20
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (CID 92557629) is (3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)Cc2ccc(C)cc2)C1.

What is the InChIKey of (3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is YTEMMHHJTQFUBR-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-21-10-12-22(13-11-21)17-26(32)31-16-6-14-28(20-31,27(33)29-2)18-23-7-3-4-9-25(23)24-8-5-15-30-19-24/h3-5,7-13,15,19H,6,14,16-18,20H2,1-2H3,(H,29,33)/t28-/m0/s1.

What are the key properties of (3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?

(3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92557629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).