4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide

C18H14FN3O2 — CID 71865211

IUPAC4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
SMILESN#CC(NC(=O)C=Cc1ccc(C(N)=O)cc1)c1ccccc1F
InChIInChI=1S/C18H14FN3O2/c19-15-4-2-1-3-14(15)16(11-20)22-17(23)10-7-12-5-8-13(9-6-12)18(21)24/h1-10,16H,(H2,21,24)(H,22,23)
InChIKeyHFKSAICINGKDME-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.32
Rot. Bonds5

About 4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide

4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide (PubChem CID 71865211) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
PubChem CID71865211
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Name4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
SMILESN#CC(NC(=O)C=Cc1ccc(C(N)=O)cc1)c1ccccc1F
InChIInChI=1S/C18H14FN3O2/c19-15-4-2-1-3-14(15)16(11-20)22-17(23)10-7-12-5-8-13(9-6-12)18(21)24/h1-10,16H,(H2,21,24)(H,22,23)
InChIKeyHFKSAICINGKDME-UHFFFAOYSA-N
XLogP2.32
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide
CID 56572122
(Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide
CID 97464351
(E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 9246098
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 56584569
N-[cyano-(2-fluorophenyl)methyl]cyclopropanecarboxamide
CID 82114013
(2R)-N-[(S)-cyano-(2-fluorophenyl)methyl]-2-methylbutanamide
CID 95617372
2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide
CID 96533894
N-[cyano-(2-fluorophenyl)methyl]-4-cyclohexylbenzamide
CID 56516675
N-[cyano-(2-fluorophenyl)methyl]-4-[(2-fluorophenyl)sulfamoyl]benzamide
CID 56572373
N-[cyano-(2-fluorophenyl)methyl]-2-(3,5-dimethylpyrazolidin-4-yl)acetamide
CID 164643765
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide (CID 71865211) is 4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide is N#CC(NC(=O)C=Cc1ccc(C(N)=O)cc1)c1ccccc1F.
What is the InChIKey of 4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is HFKSAICINGKDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2/c19-15-4-2-1-3-14(15)16(11-20)22-17(23)10-7-12-5-8-13(9-6-12)18(21)24/h1-10,16H,(H2,21,24)(H,22,23).
What are the key properties of 4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide?
4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 323.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 71865211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).