2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile

C17H11F3N4O — CID 154773694

IUPAC2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile
SMILESCc1nc(C(F)(F)F)ccc1C(=O)C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H11F3N4O/c1-9-10(6-7-14(22-9)17(18,19)20)15(25)11(8-21)16-23-12-4-2-3-5-13(12)24-16/h2-7,11H,1H3,(H,23,24)
InChIKeyBUNSDIVBAADCAZ-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.78
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile

2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile (PubChem CID 154773694) has the molecular formula C17H11F3N4O and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile
PubChem CID154773694
Molecular FormulaC17H11F3N4O
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile
SMILESCc1nc(C(F)(F)F)ccc1C(=O)C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H11F3N4O/c1-9-10(6-7-14(22-9)17(18,19)20)15(25)11(8-21)16-23-12-4-2-3-5-13(12)24-16/h2-7,11H,1H3,(H,23,24)
InChIKeyBUNSDIVBAADCAZ-UHFFFAOYSA-N
XLogP3.78
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
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(2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
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2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile
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4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide
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N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
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2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
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(2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile
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2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
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(2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile
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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile (CID 154773694) is 2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile is Cc1nc(C(F)(F)F)ccc1C(=O)C(C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile?
The InChIKey is BUNSDIVBAADCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O/c1-9-10(6-7-14(22-9)17(18,19)20)15(25)11(8-21)16-23-12-4-2-3-5-13(12)24-16/h2-7,11H,1H3,(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile?
2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile has a molecular weight of 344.30 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile is sourced from PubChem (CID 154773694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).