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

C25H20Cl2FN5O2 — CID 53357727

IUPAC7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc2c(c1)nc(NC(=O)c1cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c1)n2C(C)C
InChIInChI=1S/C25H20Cl2FN5O2/c1-12(2)33-20-8-7-14(35-3)11-18(20)30-25(33)32-24(34)13-9-16(27)22-19(10-13)29-23(31-22)21-15(26)5-4-6-17(21)28/h4-12H,1-3H3,(H,29,31)(H,30,32,34)
InChIKeyGSTUZQBZRZPLEX-UHFFFAOYSA-N
MW512.37 g/mol
LogP6.87
Rot. Bonds5

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

7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 53357727) has the molecular formula C25H20Cl2FN5O2 and a molecular weight of 512.37 g/mol. Its IUPAC name is 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
PubChem CID53357727
Molecular FormulaC25H20Cl2FN5O2
Molecular Weight512.37 g/mol
Exact Mass511.10
IUPAC Name7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc2c(c1)nc(NC(=O)c1cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c1)n2C(C)C
InChIInChI=1S/C25H20Cl2FN5O2/c1-12(2)33-20-8-7-14(35-3)11-18(20)30-25(33)32-24(34)13-9-16(27)22-19(10-13)29-23(31-22)21-15(26)5-4-6-17(21)28/h4-12H,1-3H3,(H,29,31)(H,30,32,34)
InChIKeyGSTUZQBZRZPLEX-UHFFFAOYSA-N
XLogP6.87
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.37
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide (CID 53357727) is 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide is COc1ccc2c(c1)nc(NC(=O)c1cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c1)n2C(C)C.
What is the InChIKey of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is GSTUZQBZRZPLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN5O2/c1-12(2)33-20-8-7-14(35-3)11-18(20)30-25(33)32-24(34)13-9-16(27)22-19(10-13)29-23(31-22)21-15(26)5-4-6-17(21)28/h4-12H,1-3H3,(H,29,31)(H,30,32,34).
What are the key properties of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 512.37 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 53357727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).