N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide

C25H23FN2O2 — CID 3104296

IUPACN-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccccc2F)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C25H23FN2O2/c1-18-11-13-20(14-12-18)24(29)28-23(17-21-9-5-6-10-22(21)26)25(30)27-16-15-19-7-3-2-4-8-19/h2-14,17H,15-16H2,1H3,(H,27,30)(H,28,29)
InChIKeyPWFLIRNYLLLSMW-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.26
Rot. Bonds7

About N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide

N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide (PubChem CID 3104296) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide
PubChem CID3104296
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC NameN-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccccc2F)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C25H23FN2O2/c1-18-11-13-20(14-12-18)24(29)28-23(17-21-9-5-6-10-22(21)26)25(30)27-16-15-19-7-3-2-4-8-19/h2-14,17H,15-16H2,1H3,(H,27,30)(H,28,29)
InChIKeyPWFLIRNYLLLSMW-UHFFFAOYSA-N
XLogP4.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 7253672
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
N-[1-(2-fluorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2860308
N-[(Z)-1-(2-fluorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 7033587
N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3104297
N-[3-(benzylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1189200
benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate
CID 5341890
N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047411
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(3-phenylpropylamino)prop-1-en-2-yl]-4-methylbenzamide
CID 100746621
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 44721547

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide (CID 3104296) is N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2ccccc2F)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is PWFLIRNYLLLSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-18-11-13-20(14-12-18)24(29)28-23(17-21-9-5-6-10-22(21)26)25(30)27-16-15-19-7-3-2-4-8-19/h2-14,17H,15-16H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide?
N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 402.47 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 3104296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).