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

C28H24Cl2FN5O — CID 53342894

IUPAC7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCc1ccc2nc(NC(=O)c3cc(Cl)c4nc(-c5c(F)cccc5Cl)[nH]c4c3)n(C3CCCCC3)c2c1
InChIInChI=1S/C28H24Cl2FN5O/c1-15-10-11-21-23(12-15)36(17-6-3-2-4-7-17)28(33-21)35-27(37)16-13-19(30)25-22(14-16)32-26(34-25)24-18(29)8-5-9-20(24)31/h5,8-14,17H,2-4,6-7H2,1H3,(H,32,34)(H,33,35,37)
InChIKeyKCCOTQWCEMYDTB-UHFFFAOYSA-N
MW536.44 g/mol
LogP8.09
Rot. Bonds4

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

7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 53342894) has the molecular formula C28H24Cl2FN5O and a molecular weight of 536.44 g/mol. Its IUPAC name is 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
PubChem CID53342894
Molecular FormulaC28H24Cl2FN5O
Molecular Weight536.44 g/mol
Exact Mass535.13
IUPAC Name7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCc1ccc2nc(NC(=O)c3cc(Cl)c4nc(-c5c(F)cccc5Cl)[nH]c4c3)n(C3CCCCC3)c2c1
InChIInChI=1S/C28H24Cl2FN5O/c1-15-10-11-21-23(12-15)36(17-6-3-2-4-7-17)28(33-21)35-27(37)16-13-19(30)25-22(14-16)32-26(34-25)24-18(29)8-5-9-20(24)31/h5,8-14,17H,2-4,6-7H2,1H3,(H,32,34)(H,33,35,37)
InChIKeyKCCOTQWCEMYDTB-UHFFFAOYSA-N
XLogP8.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide (CID 53342894) is 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide is Cc1ccc2nc(NC(=O)c3cc(Cl)c4nc(-c5c(F)cccc5Cl)[nH]c4c3)n(C3CCCCC3)c2c1.
What is the InChIKey of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is KCCOTQWCEMYDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN5O/c1-15-10-11-21-23(12-15)36(17-6-3-2-4-7-17)28(33-21)35-27(37)16-13-19(30)25-22(14-16)32-26(34-25)24-18(29)8-5-9-20(24)31/h5,8-14,17H,2-4,6-7H2,1H3,(H,32,34)(H,33,35,37).
What are the key properties of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 536.44 g/mol, XLogP of 8.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(1-cyclohexyl-6-methylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 53342894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).