[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate

C20H15FN4O4 — CID 135916202

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESN#CC(=C(O)COC(=O)CNC(=O)c1cccc(F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H15FN4O4/c21-13-5-3-4-12(8-13)20(28)23-10-18(27)29-11-17(26)14(9-22)19-24-15-6-1-2-7-16(15)25-19/h1-8,26H,10-11H2,(H,23,28)(H,24,25)
InChIKeyPOJMQSSQXKLTMF-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.47
Rot. Bonds6

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate (PubChem CID 135916202) has the molecular formula C20H15FN4O4 and a molecular weight of 394.36 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate
PubChem CID135916202
Molecular FormulaC20H15FN4O4
Molecular Weight394.36 g/mol
Exact Mass394.11
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESN#CC(=C(O)COC(=O)CNC(=O)c1cccc(F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H15FN4O4/c21-13-5-3-4-12(8-13)20(28)23-10-18(27)29-11-17(26)14(9-22)19-24-15-6-1-2-7-16(15)25-19/h1-8,26H,10-11H2,(H,23,28)(H,24,25)
InChIKeyPOJMQSSQXKLTMF-UHFFFAOYSA-N
XLogP2.47
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 135766355
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
CID 135809742
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2480961
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(trifluoromethyl)benzoate
CID 135719865
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 135773614
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 137266459
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 2535737
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
CID 137300436
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate (CID 135916202) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate is N#CC(=C(O)COC(=O)CNC(=O)c1cccc(F)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate?
The InChIKey is POJMQSSQXKLTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O4/c21-13-5-3-4-12(8-13)20(28)23-10-18(27)29-11-17(26)14(9-22)19-24-15-6-1-2-7-16(15)25-19/h1-8,26H,10-11H2,(H,23,28)(H,24,25).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate has a molecular weight of 394.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 135916202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).