(2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile

C18H14FN3O2 — CID 94140155

IUPAC(2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(CC(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)cc1F
InChIInChI=1S/C18H14FN3O2/c1-24-17-7-6-11(8-13(17)19)9-16(23)12(10-20)18-21-14-4-2-3-5-15(14)22-18/h2-8,12H,9H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyBNIRONJKDUWMIS-GFCCVEGCSA-N
MW323.33 g/mol
LogP3.13
Rot. Bonds5

About (2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile

(2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile (PubChem CID 94140155) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile
PubChem CID94140155
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Name(2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(CC(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)cc1F
InChIInChI=1S/C18H14FN3O2/c1-24-17-7-6-11(8-13(17)19)9-16(23)12(10-20)18-21-14-4-2-3-5-15(14)22-18/h2-8,12H,9H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyBNIRONJKDUWMIS-GFCCVEGCSA-N
XLogP3.13
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
CID 40633292
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 46560894
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-2-phenylacetamide
CID 71896665
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 55936739
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 135774657
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
CID 51079100
1-(1H-benzimidazol-2-yl)-2-(2,5-difluoro-4-methoxyphenyl)ethanamine
CID 121471218
4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile
CID 47052775
[1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid
CID 121471348

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile (CID 94140155) is (2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile is COc1ccc(CC(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)cc1F.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile?
The InChIKey is BNIRONJKDUWMIS-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H14FN3O2/c1-24-17-7-6-11(8-13(17)19)9-16(23)12(10-20)18-21-14-4-2-3-5-15(14)22-18/h2-8,12H,9H2,1H3,(H,21,22)/t12-/m1/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile?
(2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile has a molecular weight of 323.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 94140155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).