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

C27H37N3O2 — CID 92579621

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

(3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92579621) 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-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 92579621
• 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-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: CC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)CC(C)(C)C)C1
• InChI: InChI=1S/C27H37N3O2/c1-20(2)29-25(32)27(13-8-16-30(19-27)24(31)18-26(3,4)5)17-22-9-6-7-10-23(22)21-11-14-28-15-12-21/h6-7,9-12,14-15,20H,8,13,16-19H2,1-5H3,(H,29,32)/t27-/m0/s1
• InChIKey: DZLSJNSFRXBDIS-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-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (CID 92579621) is (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is CC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)CC(C)(C)C)C1.

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

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

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

(3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(2-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-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92579621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).