N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide

C20H14Cl3FN4O — CID 70897205

IUPACN-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(F)c1)C1=CCC2N=C(Nc3c(Cl)cccc3Cl)NC2=C1
InChIInChI=1S/C20H14Cl3FN4O/c21-12-6-5-11(9-15(12)24)25-19(29)10-4-7-16-17(8-10)27-20(26-16)28-18-13(22)2-1-3-14(18)23/h1-6,8-9,16H,7H2,(H,25,29)(H2,26,27,28)
InChIKeyXSUDOHHZCSDUJJ-UHFFFAOYSA-N
MW451.72 g/mol
LogP5.38
Rot. Bonds3

About N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide

N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide (PubChem CID 70897205) has the molecular formula C20H14Cl3FN4O and a molecular weight of 451.72 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide
PubChem CID70897205
Molecular FormulaC20H14Cl3FN4O
Molecular Weight451.72 g/mol
Exact Mass450.02
IUPAC NameN-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(F)c1)C1=CCC2N=C(Nc3c(Cl)cccc3Cl)NC2=C1
InChIInChI=1S/C20H14Cl3FN4O/c21-12-6-5-11(9-15(12)24)25-19(29)10-4-7-16-17(8-10)27-20(26-16)28-18-13(22)2-1-3-14(18)23/h1-6,8-9,16H,7H2,(H,25,29)(H2,26,27,28)
InChIKeyXSUDOHHZCSDUJJ-UHFFFAOYSA-N
XLogP5.38
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.72
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-chloro-2-pyridinyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide
CID 70897110
N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide
CID 45137009
N-(4-chloro-3-fluorophenyl)pyridine-4-carboxamide
CID 47228006
5-(2,6-dichloroanilino)-N-(3,4-difluorophenyl)pyrazine-2-carboxamide
CID 109294618
N-(4-chloro-3-fluorophenyl)-3-hydroxybenzamide
CID 54955192
3-bromo-N-(4-chloro-3-fluorophenyl)benzamide
CID 60776244
N-(4-chloro-3-fluorophenyl)cyclopropanecarboxamide
CID 60776243
4-bromo-N-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56583156
2-bromo-N-(4-chloro-3-fluorophenyl)benzamide
CID 47227901
N-(4-chloro-3-fluorophenyl)-2-(ethylamino)-3-fluorobenzamide
CID 62661409
3,5-dibromo-N-(4-chloro-3-fluorophenyl)benzamide
CID 107980248
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide (CID 70897205) is N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(Cl)c(F)c1)C1=CCC2N=C(Nc3c(Cl)cccc3Cl)NC2=C1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide?
The InChIKey is XSUDOHHZCSDUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3FN4O/c21-12-6-5-11(9-15(12)24)25-19(29)10-4-7-16-17(8-10)27-20(26-16)28-18-13(22)2-1-3-14(18)23/h1-6,8-9,16H,7H2,(H,25,29)(H2,26,27,28).
What are the key properties of N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide?
N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide has a molecular weight of 451.72 g/mol, XLogP of 5.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 70897205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).