N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide

C25H20Cl2FN5O — CID 53357728

IUPACN-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide
SMILESCCCCn1c(NC(=O)c2cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c2)nc2ccccc21
InChIInChI=1S/C25H20Cl2FN5O/c1-2-3-11-33-20-10-5-4-9-18(20)30-25(33)32-24(34)14-12-16(27)22-19(13-14)29-23(31-22)21-15(26)7-6-8-17(21)28/h4-10,12-13H,2-3,11H2,1H3,(H,29,31)(H,30,32,34)
InChIKeyBENAMUHFINASIY-UHFFFAOYSA-N
MW496.37 g/mol
LogP7.08
Rot. Bonds6

About N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide

N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 53357728) has the molecular formula C25H20Cl2FN5O and a molecular weight of 496.37 g/mol. Its IUPAC name is N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide
PubChem CID53357728
Molecular FormulaC25H20Cl2FN5O
Molecular Weight496.37 g/mol
Exact Mass495.10
IUPAC NameN-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide
SMILESCCCCn1c(NC(=O)c2cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c2)nc2ccccc21
InChIInChI=1S/C25H20Cl2FN5O/c1-2-3-11-33-20-10-5-4-9-18(20)30-25(33)32-24(34)14-12-16(27)22-19(13-14)29-23(31-22)21-15(26)7-6-8-17(21)28/h4-10,12-13H,2-3,11H2,1H3,(H,29,31)(H,30,32,34)
InChIKeyBENAMUHFINASIY-UHFFFAOYSA-N
XLogP7.08
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.37
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
CID 67379014
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CID 21449929
3-chloro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 4800861
3-methyl-N-(1-propylbenzimidazol-2-yl)benzamide
CID 8914480
2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide
CID 67380503
7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 53357037
2-(2,6-dichlorophenyl)-N-(2-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 66965567
3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid
CID 172789945
2,4-difluoro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 40589359
2,6-difluoro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]benzamide
CID 17374527
4-chloro-3-(methylsulfamoyl)-N-(1-propylbenzimidazol-2-yl)benzamide
CID 24628743
2-chloro-6-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 110292027

Frequently Asked Questions

What is the IUPAC name of N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide (CID 53357728) is N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide is CCCCn1c(NC(=O)c2cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c2)nc2ccccc21.
What is the InChIKey of N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is BENAMUHFINASIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN5O/c1-2-3-11-33-20-10-5-4-9-18(20)30-25(33)32-24(34)14-12-16(27)22-19(13-14)29-23(31-22)21-15(26)7-6-8-17(21)28/h4-10,12-13H,2-3,11H2,1H3,(H,29,31)(H,30,32,34).
What are the key properties of N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide?
N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 496.37 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 53357728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).