4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid

C25H21FN4O3 — CID 166041583

IUPAC4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid
SMILESN/C(=C(/CCc1ccc(F)cc1)C(=O)Nc1nc2ccccc2[nH]1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21FN4O3/c26-18-12-5-15(6-13-18)7-14-19(22(27)16-8-10-17(11-9-16)24(32)33)23(31)30-25-28-20-3-1-2-4-21(20)29-25/h1-6,8-13H,7,14,27H2,(H,32,33)(H2,28,29,30,31)/b22-19-
InChIKeyKRGHYOODFOPRQT-QOCHGBHMSA-N
MW444.47 g/mol
LogP4.34
Rot. Bonds7

About 4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid

4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid (PubChem CID 166041583) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid
PubChem CID166041583
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid
SMILESN/C(=C(/CCc1ccc(F)cc1)C(=O)Nc1nc2ccccc2[nH]1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21FN4O3/c26-18-12-5-15(6-13-18)7-14-19(22(27)16-8-10-17(11-9-16)24(32)33)23(31)30-25-28-20-3-1-2-4-21(20)29-25/h1-6,8-13H,7,14,27H2,(H,32,33)(H2,28,29,30,31)/b22-19-
InChIKeyKRGHYOODFOPRQT-QOCHGBHMSA-N
XLogP4.34
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1H-1,3-benzodiazol-2-yl)benzoic acid
CID 318130
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
3-(1H-Benzimidazol-2-yl)benzoic acid
CID 749289
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
US11028054, Example 52
CID 135313448
US11028054, Example 25
CID 146525397
2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603359
N-(1H-benzimidazol-2-yl)-3-fluorobenzamide
CID 2081457
4-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzoic acid
CID 4992159
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-1,3-diphenyl-propane-1,3-dione
CID 135406049
N-(1H-benzimidazol-2-yl)-4-fluorobenzamide
CID 2583534

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid (CID 166041583) is 4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid is N/C(=C(/CCc1ccc(F)cc1)C(=O)Nc1nc2ccccc2[nH]1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid?
The InChIKey is KRGHYOODFOPRQT-QOCHGBHMSA-N. The full InChI is InChI=1S/C25H21FN4O3/c26-18-12-5-15(6-13-18)7-14-19(22(27)16-8-10-17(11-9-16)24(32)33)23(31)30-25-28-20-3-1-2-4-21(20)29-25/h1-6,8-13H,7,14,27H2,(H,32,33)(H2,28,29,30,31)/b22-19-.
What are the key properties of 4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid?
4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid has a molecular weight of 444.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-2-(1H-benzimidazol-2-ylcarbamoyl)-4-(4-fluorophenyl)but-1-enyl]benzoic acid is sourced from PubChem (CID 166041583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).