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

C28H21FN4O3 — CID 20740080

IUPACN-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)Nc5ccc(F)cc5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C28H21FN4O3/c1-36-23-13-11-22(12-14-23)30-27(34)18-4-2-17(3-5-18)26-32-24-15-6-19(16-25(24)33-26)28(35)31-21-9-7-20(29)8-10-21/h2-16H,1H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyMVSKMMGXTPFFJQ-UHFFFAOYSA-N
MW480.50 g/mol
LogP5.88
Rot. Bonds6

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

N-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 20740080) has the molecular formula C28H21FN4O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID20740080
Molecular FormulaC28H21FN4O3
Molecular Weight480.50 g/mol
Exact Mass480.16
IUPAC NameN-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)Nc5ccc(F)cc5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C28H21FN4O3/c1-36-23-13-11-22(12-14-23)30-27(34)18-4-2-17(3-5-18)26-32-24-15-6-19(16-25(24)33-26)28(35)31-21-9-7-20(29)8-10-21/h2-16H,1H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyMVSKMMGXTPFFJQ-UHFFFAOYSA-N
XLogP5.88
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 20740080) is N-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide is COc1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)Nc5ccc(F)cc5)cc4[nH]3)cc2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is MVSKMMGXTPFFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O3/c1-36-23-13-11-22(12-14-23)30-27(34)18-4-2-17(3-5-18)26-32-24-15-6-19(16-25(24)33-26)28(35)31-21-9-7-20(29)8-10-21/h2-16H,1H3,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of N-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
N-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 480.50 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20740080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).