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

C26H35N3O2 — CID 92552155

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

(3S)-1-(3,3-dimethylbutanoyl)-N,N-dimethyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92552155) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (3S)-1-(3,3-dimethylbutanoyl)-N,N-dimethyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(3,3-dimethylbutanoyl)-N,N-dimethyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 92552155
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: (3S)-1-(3,3-dimethylbutanoyl)-N,N-dimethyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: CN(C)C(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CC(C)(C)C)C1
• InChI: InChI=1S/C26H35N3O2/c1-25(2,3)17-23(30)29-15-9-13-26(19-29,24(31)28(4)5)16-20-10-6-7-12-22(20)21-11-8-14-27-18-21/h6-8,10-12,14,18H,9,13,15-17,19H2,1-5H3/t26-/m0/s1
• InChIKey: ZDJQRRFXYBIXJD-SANMLTNESA-N
• XLogP: 4.42
• TPSA: 53.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-1-(3,3-dimethylbutanoyl)-N,N-dimethyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (CID 92552155) is (3S)-1-(3,3-dimethylbutanoyl)-N,N-dimethyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-(3,3-dimethylbutanoyl)-N,N-dimethyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is CN(C)C(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CC(C)(C)C)C1.

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

The InChIKey is ZDJQRRFXYBIXJD-SANMLTNESA-N. The full InChI is InChI=1S/C26H35N3O2/c1-25(2,3)17-23(30)29-15-9-13-26(19-29,24(31)28(4)5)16-20-10-6-7-12-22(20)21-11-8-14-27-18-21/h6-8,10-12,14,18H,9,13,15-17,19H2,1-5H3/t26-/m0/s1.

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

(3S)-1-(3,3-dimethylbutanoyl)-N,N-dimethyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3,3-dimethylbutanoyl)-N,N-dimethyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92552155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).