(2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile

C25H28N2O3 — CID 979953

IUPAC(2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile
SMILESCOc1ccc([C@@H](CC(=O)c2ccc(C)cc2)[C@H](C#N)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H28N2O3/c1-18-6-8-20(9-7-18)24(28)16-22(19-10-12-21(30-2)13-11-19)23(17-26)25(29)27-14-4-3-5-15-27/h6-13,22-23H,3-5,14-16H2,1-2H3/t22-,23+/m1/s1
InChIKeyLAUWHMYQTFKZDF-PKTZIBPZSA-N
MW404.51 g/mol
LogP4.51
Rot. Bonds7

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

(2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile (PubChem CID 979953) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile.

Molecular Properties

Compound Name(2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile
PubChem CID979953
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile
SMILESCOc1ccc([C@@H](CC(=O)c2ccc(C)cc2)[C@H](C#N)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H28N2O3/c1-18-6-8-20(9-7-18)24(28)16-22(19-10-12-21(30-2)13-11-19)23(17-26)25(29)27-14-4-3-5-15-27/h6-13,22-23H,3-5,14-16H2,1-2H3/t22-,23+/m1/s1
InChIKeyLAUWHMYQTFKZDF-PKTZIBPZSA-N
XLogP4.51
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile
CID 979988
2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
CID 82132499
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
2-(4-methoxyphenyl)-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 110316903
3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one
CID 22934209
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51161543
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
3-cyclohexyl-3-fluoro-1-(4-methoxyphenyl)propan-1-one
CID 22934178
2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 82117724

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile?
The IUPAC name of (2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile (CID 979953) is (2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile.
What is the SMILES notation for (2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile?
The canonical SMILES for (2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile is COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)[C@H](C#N)C(=O)N2CCCCC2)cc1.
What is the InChIKey of (2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile?
The InChIKey is LAUWHMYQTFKZDF-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-18-6-8-20(9-7-18)24(28)16-22(19-10-12-21(30-2)13-11-19)23(17-26)25(29)27-14-4-3-5-15-27/h6-13,22-23H,3-5,14-16H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of (2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile?
(2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile has a molecular weight of 404.51 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile is sourced from PubChem (CID 979953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).