2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide

C27H18ClFN4O2 — CID 20739913

IUPAC2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(-c2nc3ccc(C(=O)Nc4ccc(F)cc4)cc3[nH]2)cc1
InChIInChI=1S/C27H18ClFN4O2/c28-19-6-10-21(11-7-19)30-26(34)17-3-1-16(2-4-17)25-32-23-14-5-18(15-24(23)33-25)27(35)31-22-12-8-20(29)9-13-22/h1-15H,(H,30,34)(H,31,35)(H,32,33)
InChIKeyPTJAKHVNMIWENP-UHFFFAOYSA-N
MW484.92 g/mol
LogP6.53
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide

2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 20739913) has the molecular formula C27H18ClFN4O2 and a molecular weight of 484.92 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
PubChem CID20739913
Molecular FormulaC27H18ClFN4O2
Molecular Weight484.92 g/mol
Exact Mass484.11
IUPAC Name2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(-c2nc3ccc(C(=O)Nc4ccc(F)cc4)cc3[nH]2)cc1
InChIInChI=1S/C27H18ClFN4O2/c28-19-6-10-21(11-7-19)30-26(34)17-3-1-16(2-4-17)25-32-23-14-5-18(15-24(23)33-25)27(35)31-22-12-8-20(29)9-13-22/h1-15H,(H,30,34)(H,31,35)(H,32,33)
InChIKeyPTJAKHVNMIWENP-UHFFFAOYSA-N
XLogP6.53
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.92
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide (CID 20739913) is 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(Cl)cc1)c1ccc(-c2nc3ccc(C(=O)Nc4ccc(F)cc4)cc3[nH]2)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is PTJAKHVNMIWENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN4O2/c28-19-6-10-21(11-7-19)30-26(34)17-3-1-16(2-4-17)25-32-23-14-5-18(15-24(23)33-25)27(35)31-22-12-8-20(29)9-13-22/h1-15H,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide?
2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 484.92 g/mol, XLogP of 6.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20739913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).