(3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

C27H37N3O2 — CID 92579617

About (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92579617) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 92579617
• Molecular Formula: C27H37N3O2
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.29
• IUPAC Name: (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)CC(C)(C)C)C1
• InChI: InChI=1S/C27H37N3O2/c1-20(2)29-25(32)27(12-7-15-30(19-27)24(31)18-26(3,4)5)17-21-8-6-9-23(16-21)22-10-13-28-14-11-22/h6,8-11,13-14,16,20H,7,12,15,17-19H2,1-5H3,(H,29,32)/t27-/m0/s1
• InChIKey: DKQNVLSWSYHYTK-MHZLTWQESA-N
• XLogP: 4.86
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (CID 92579617) is (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)CC(C)(C)C)C1.

What is the InChIKey of (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is DKQNVLSWSYHYTK-MHZLTWQESA-N. The full InChI is InChI=1S/C27H37N3O2/c1-20(2)29-25(32)27(12-7-15-30(19-27)24(31)18-26(3,4)5)17-21-8-6-9-23(16-21)22-10-13-28-14-11-22/h6,8-11,13-14,16,20H,7,12,15,17-19H2,1-5H3,(H,29,32)/t27-/m0/s1.

What are the key properties of (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?

(3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 435.61 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92579617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).