N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide

C21H12Cl3F3N4O — CID 87318781

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2nc(Nc3c(Cl)cccc3Cl)[nH]c2c1
InChIInChI=1S/C21H12Cl3F3N4O/c22-13-6-5-11(9-12(13)21(25,26)27)28-19(32)10-4-7-16-17(8-10)30-20(29-16)31-18-14(23)2-1-3-15(18)24/h1-9H,(H,28,32)(H2,29,30,31)
InChIKeyWOQUZSOHENWNOA-UHFFFAOYSA-N
MW499.71 g/mol
LogP7.54
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide (PubChem CID 87318781) has the molecular formula C21H12Cl3F3N4O and a molecular weight of 499.71 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide
PubChem CID87318781
Molecular FormulaC21H12Cl3F3N4O
Molecular Weight499.71 g/mol
Exact Mass498.00
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2nc(Nc3c(Cl)cccc3Cl)[nH]c2c1
InChIInChI=1S/C21H12Cl3F3N4O/c22-13-6-5-11(9-12(13)21(25,26)27)28-19(32)10-4-7-16-17(8-10)30-20(29-16)31-18-14(23)2-1-3-15(18)24/h1-9H,(H,28,32)(H2,29,30,31)
InChIKeyWOQUZSOHENWNOA-UHFFFAOYSA-N
XLogP7.54
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.71
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 58562141
N-(3-bromophenyl)-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide
CID 45138811
2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
CID 45137916
2-(2,6-dichlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 87217495
2-(2,6-dichloroanilino)-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxamide
CID 67231867
N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide
CID 45137009
N-[4-chloro-3-(trifluoromethyl)phenyl]quinoline-7-carboxamide
CID 142343699
4-chloro-N-(3-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 154268338
2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
CID 90736029
N-(4-chloro-2-pyridinyl)-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide;cyclobutanamine
CID 143961942
3,4-dichloro-N-(2-chloro-3H-benzimidazol-5-yl)benzamide
CID 84580791
N-(3,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 58562173

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide (CID 87318781) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2nc(Nc3c(Cl)cccc3Cl)[nH]c2c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide?
The InChIKey is WOQUZSOHENWNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3F3N4O/c22-13-6-5-11(9-12(13)21(25,26)27)28-19(32)10-4-7-16-17(8-10)30-20(29-16)31-18-14(23)2-1-3-15(18)24/h1-9H,(H,28,32)(H2,29,30,31).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide has a molecular weight of 499.71 g/mol, XLogP of 7.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 87318781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).