(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile

C23H23BrN2O2 — CID 979988

IUPAC(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile
SMILESN#C[C@@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C23H23BrN2O2/c24-19-11-9-17(10-12-19)20(15-22(27)18-7-3-1-4-8-18)21(16-25)23(28)26-13-5-2-6-14-26/h1,3-4,7-12,20-21H,2,5-6,13-15H2/t20-,21+/m0/s1
InChIKeyCFARRRSDEAZGKY-LEWJYISDSA-N
MW439.35 g/mol
LogP4.96
Rot. Bonds6

About (2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile

(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile (PubChem CID 979988) has the molecular formula C23H23BrN2O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is (2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile.

Molecular Properties

Compound Name(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile
PubChem CID979988
Molecular FormulaC23H23BrN2O2
Molecular Weight439.35 g/mol
Exact Mass438.09
IUPAC Name(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile
SMILESN#C[C@@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C23H23BrN2O2/c24-19-11-9-17(10-12-19)20(15-22(27)18-7-3-1-4-8-18)21(16-25)23(28)26-13-5-2-6-14-26/h1,3-4,7-12,20-21H,2,5-6,13-15H2/t20-,21+/m0/s1
InChIKeyCFARRRSDEAZGKY-LEWJYISDSA-N
XLogP4.96
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile
CID 979953
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione
CID 10315982
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 51086285
2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile
CID 101484964
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
(2E,4E)-5-(4-bromophenyl)-6-oxo-6-phenyl-3-piperidin-1-ylhexa-2,4-dienenitrile
CID 132568726
2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile
CID 25273811
1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one
CID 175347189

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile?
The IUPAC name of (2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile (CID 979988) is (2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile.
What is the SMILES notation for (2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile?
The canonical SMILES for (2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile is N#C[C@@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile?
The InChIKey is CFARRRSDEAZGKY-LEWJYISDSA-N. The full InChI is InChI=1S/C23H23BrN2O2/c24-19-11-9-17(10-12-19)20(15-22(27)18-7-3-1-4-8-18)21(16-25)23(28)26-13-5-2-6-14-26/h1,3-4,7-12,20-21H,2,5-6,13-15H2/t20-,21+/m0/s1.
What are the key properties of (2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile?
(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile has a molecular weight of 439.35 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile is sourced from PubChem (CID 979988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).