5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide

C16H16Cl2N2O — CID 7987043

IUPAC5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2N2O/c1-11(7-8-12-5-3-2-4-6-12)20-16(21)13-9-14(17)15(18)19-10-13/h2-6,9-11H,7-8H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyJWEGIWPDAKYNAQ-NSHDSACASA-N
MW323.22 g/mol
LogP4.14
Rot. Bonds5

About 5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide

5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide (PubChem CID 7987043) has the molecular formula C16H16Cl2N2O and a molecular weight of 323.22 g/mol. Its IUPAC name is 5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide
PubChem CID7987043
Molecular FormulaC16H16Cl2N2O
Molecular Weight323.22 g/mol
Exact Mass322.06
IUPAC Name5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2N2O/c1-11(7-8-12-5-3-2-4-6-12)20-16(21)13-9-14(17)15(18)19-10-13/h2-6,9-11H,7-8H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyJWEGIWPDAKYNAQ-NSHDSACASA-N
XLogP4.14
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5,6-dichloro-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide
CID 79027668
5,6-dichloro-N-(1-hydroxy-3-phenylpropan-2-yl)pyridine-3-carboxamide
CID 63259936
6-amino-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 62072779
3-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 808043
2-chloro-4,5-difluoro-N-(4-phenylbutan-2-yl)benzamide
CID 3527786
N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 3246771
(2R)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 78975722
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724
3,5-diethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 46853566
N-(4-phenylbutan-2-yl)-4-sulfanylbenzamide
CID 107026940
5,6-dichloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 7936550

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide (CID 7987043) is 5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of 5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide?
The InChIKey is JWEGIWPDAKYNAQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H16Cl2N2O/c1-11(7-8-12-5-3-2-4-6-12)20-16(21)13-9-14(17)15(18)19-10-13/h2-6,9-11H,7-8H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of 5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide?
5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide has a molecular weight of 323.22 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 7987043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).