2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile

C20H17F2N3O — CID 66749883

IUPAC2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile
SMILESCn1c(=O)n(CC2(C)CC2(F)F)c2ccc(-c3ccccc3C#N)cc21
InChIInChI=1S/C20H17F2N3O/c1-19(11-20(19,21)22)12-25-16-8-7-13(9-17(16)24(2)18(25)26)15-6-4-3-5-14(15)10-23/h3-9H,11-12H2,1-2H3
InChIKeyYCZCSWLFDVSUTI-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.92
Rot. Bonds3

About 2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile

2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile (PubChem CID 66749883) has the molecular formula C20H17F2N3O and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile
PubChem CID66749883
Molecular FormulaC20H17F2N3O
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile
SMILESCn1c(=O)n(CC2(C)CC2(F)F)c2ccc(-c3ccccc3C#N)cc21
InChIInChI=1S/C20H17F2N3O/c1-19(11-20(19,21)22)12-25-16-8-7-13(9-17(16)24(2)18(25)26)15-6-4-3-5-14(15)10-23/h3-9H,11-12H2,1-2H3
InChIKeyYCZCSWLFDVSUTI-UHFFFAOYSA-N
XLogP3.92
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile?
The IUPAC name of 2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile (CID 66749883) is 2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile?
The canonical SMILES for 2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile is Cn1c(=O)n(CC2(C)CC2(F)F)c2ccc(-c3ccccc3C#N)cc21.
What is the InChIKey of 2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile?
The InChIKey is YCZCSWLFDVSUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O/c1-19(11-20(19,21)22)12-25-16-8-7-13(9-17(16)24(2)18(25)26)15-6-4-3-5-14(15)10-23/h3-9H,11-12H2,1-2H3.
What are the key properties of 2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile?
2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile has a molecular weight of 353.37 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile is sourced from PubChem (CID 66749883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).