4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid

C24H21FN4O3 — CID 22300931

IUPAC4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FN4O3/c25-18-9-5-16(6-10-18)15-29(14-13-22-27-20-3-1-2-4-21(20)28-22)24(32)26-19-11-7-17(8-12-19)23(30)31/h1-12H,13-15H2,(H,26,32)(H,27,28)(H,30,31)
InChIKeyYOTOWQIOFZIEDE-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.68
Rot. Bonds7

About 4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid

4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid (PubChem CID 22300931) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid
PubChem CID22300931
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FN4O3/c25-18-9-5-16(6-10-18)15-29(14-13-22-27-20-3-1-2-4-21(20)28-22)24(32)26-19-11-7-17(8-12-19)23(30)31/h1-12H,13-15H2,(H,26,32)(H,27,28)(H,30,31)
InChIKeyYOTOWQIOFZIEDE-UHFFFAOYSA-N
XLogP4.68
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea
CID 1454622
3-(3-acetylphenyl)-1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzylurea
CID 1454656
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46290552
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea
CID 3789743
1-[(4-fluorophenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea
CID 135429162
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea
CID 3869629
1-(2-aminoethyl)-1-benzyl-3-(4-fluorophenyl)urea
CID 61014415
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46290614
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2-fluorophenyl)urea
CID 46382289
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea
CID 45076351
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3224022
N-(4-fluorophenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789623

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid (CID 22300931) is 4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid?
The InChIKey is YOTOWQIOFZIEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c25-18-9-5-16(6-10-18)15-29(14-13-22-27-20-3-1-2-4-21(20)28-22)24(32)26-19-11-7-17(8-12-19)23(30)31/h1-12H,13-15H2,(H,26,32)(H,27,28)(H,30,31).
What are the key properties of 4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid?
4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid has a molecular weight of 432.46 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 22300931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).