(2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile

C23H24F2N2O2 — CID 58392864

IUPAC(2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
SMILESCOc1c(F)cc(F)cc1-c1ccc(C[C@@H](C#N)CC(=O)[C@@H]2CCCCN2)cc1
InChIInChI=1S/C23H24F2N2O2/c1-29-23-19(12-18(24)13-20(23)25)17-7-5-15(6-8-17)10-16(14-26)11-22(28)21-4-2-3-9-27-21/h5-8,12-13,16,21,27H,2-4,9-11H2,1H3/t16-,21+/m1/s1
InChIKeyGEWCVQWFLBJSBT-IERDGZPVSA-N
MW398.45 g/mol
LogP4.42
Rot. Bonds7

About (2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile

(2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile (PubChem CID 58392864) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is (2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile.

Molecular Properties

Compound Name(2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
PubChem CID58392864
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name(2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
SMILESCOc1c(F)cc(F)cc1-c1ccc(C[C@@H](C#N)CC(=O)[C@@H]2CCCCN2)cc1
InChIInChI=1S/C23H24F2N2O2/c1-29-23-19(12-18(24)13-20(23)25)17-7-5-15(6-8-17)10-16(14-26)11-22(28)21-4-2-3-9-27-21/h5-8,12-13,16,21,27H,2-4,9-11H2,1H3/t16-,21+/m1/s1
InChIKeyGEWCVQWFLBJSBT-IERDGZPVSA-N
XLogP4.42
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
CID 58392934
(2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
CID 58392841
(2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642002
N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268900
(2S)-N-[(1S)-1-cyano-2-[4-(4-hydroxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641891
2-(2,5-difluorophenyl)-1-piperidin-2-ylethanone
CID 116547766
2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone
CID 147204256
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268100
(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 42641559
(2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268127
tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[4-(4-cyano-3-fluorophenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158678990
(2S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642227

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile?
The IUPAC name of (2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile (CID 58392864) is (2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile.
What is the SMILES notation for (2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile?
The canonical SMILES for (2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile is COc1c(F)cc(F)cc1-c1ccc(C[C@@H](C#N)CC(=O)[C@@H]2CCCCN2)cc1.
What is the InChIKey of (2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile?
The InChIKey is GEWCVQWFLBJSBT-IERDGZPVSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c1-29-23-19(12-18(24)13-20(23)25)17-7-5-15(6-8-17)10-16(14-26)11-22(28)21-4-2-3-9-27-21/h5-8,12-13,16,21,27H,2-4,9-11H2,1H3/t16-,21+/m1/s1.
What are the key properties of (2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile?
(2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile has a molecular weight of 398.45 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile is sourced from PubChem (CID 58392864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).