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

C26H22Cl2FN5O — CID 67380644

IUPACN-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide
SMILESCCCCn1c(NC(=O)c2cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c2)nc2ccc(C)cc21
InChIInChI=1S/C26H22Cl2FN5O/c1-3-4-10-34-21-11-14(2)8-9-19(21)31-26(34)33-25(35)15-12-17(28)23-20(13-15)30-24(32-23)22-16(27)6-5-7-18(22)29/h5-9,11-13H,3-4,10H2,1-2H3,(H,30,32)(H,31,33,35)
InChIKeyCCVHSHIHIWMAPN-UHFFFAOYSA-N
MW510.40 g/mol
LogP7.39
Rot. Bonds6

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

N-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 67380644) has the molecular formula C26H22Cl2FN5O and a molecular weight of 510.40 g/mol. Its IUPAC name is N-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide
PubChem CID67380644
Molecular FormulaC26H22Cl2FN5O
Molecular Weight510.40 g/mol
Exact Mass509.12
IUPAC NameN-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide
SMILESCCCCn1c(NC(=O)c2cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c2)nc2ccc(C)cc21
InChIInChI=1S/C26H22Cl2FN5O/c1-3-4-10-34-21-11-14(2)8-9-19(21)31-26(34)33-25(35)15-12-17(28)23-20(13-15)30-24(32-23)22-16(27)6-5-7-18(22)29/h5-9,11-13H,3-4,10H2,1-2H3,(H,30,32)(H,31,33,35)
InChIKeyCCVHSHIHIWMAPN-UHFFFAOYSA-N
XLogP7.39
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.40
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide (CID 67380644) is N-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1-butyl-6-methylbenzimidazol-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)nc2ccc(C)cc21.
What is the InChIKey of N-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is CCVHSHIHIWMAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2FN5O/c1-3-4-10-34-21-11-14(2)8-9-19(21)31-26(34)33-25(35)15-12-17(28)23-20(13-15)30-24(32-23)22-16(27)6-5-7-18(22)29/h5-9,11-13H,3-4,10H2,1-2H3,(H,30,32)(H,31,33,35).
What are the key properties of N-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide?
N-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 510.40 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-6-methylbenzimidazol-2-yl)-7-chloro-2-(2-chloro-6-fluorophenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 67380644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).