1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide

C24H21F3N4O2 — CID 71044361

IUPAC1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide
SMILESCOc1ccc(Nc2nc3cc(C(N)=O)c(F)cc3n2Cc2ccccc2C(C)(F)F)cc1
InChIInChI=1S/C24H21F3N4O2/c1-24(26,27)18-6-4-3-5-14(18)13-31-21-12-19(25)17(22(28)32)11-20(21)30-23(31)29-15-7-9-16(33-2)10-8-15/h3-12H,13H2,1-2H3,(H2,28,32)(H,29,30)
InChIKeyIQOVYSHCULHUAN-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.19
Rot. Bonds7

About 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide

1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide (PubChem CID 71044361) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide
PubChem CID71044361
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide
SMILESCOc1ccc(Nc2nc3cc(C(N)=O)c(F)cc3n2Cc2ccccc2C(C)(F)F)cc1
InChIInChI=1S/C24H21F3N4O2/c1-24(26,27)18-6-4-3-5-14(18)13-31-21-12-19(25)17(22(28)32)11-20(21)30-23(31)29-15-7-9-16(33-2)10-8-15/h3-12H,13H2,1-2H3,(H2,28,32)(H,29,30)
InChIKeyIQOVYSHCULHUAN-UHFFFAOYSA-N
XLogP5.19
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide?
The IUPAC name of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide (CID 71044361) is 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide is COc1ccc(Nc2nc3cc(C(N)=O)c(F)cc3n2Cc2ccccc2C(C)(F)F)cc1.
What is the InChIKey of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide?
The InChIKey is IQOVYSHCULHUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-24(26,27)18-6-4-3-5-14(18)13-31-21-12-19(25)17(22(28)32)11-20(21)30-23(31)29-15-7-9-16(33-2)10-8-15/h3-12H,13H2,1-2H3,(H2,28,32)(H,29,30).
What are the key properties of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide?
1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide is sourced from PubChem (CID 71044361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).