N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C31H25ClFN3O3 — CID 155299241

IUPACN-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Cc1ccc(NC(=O)C(=Cc2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C31H25ClFN3O3/c32-25-12-6-21(7-13-25)18-28(36-30(38)24-4-2-1-3-5-24)31(39)35-27-16-10-22(11-17-27)19-29(37)34-20-23-8-14-26(33)15-9-23/h1-18H,19-20H2,(H,34,37)(H,35,39)(H,36,38)
InChIKeyXWVPUNNBFASXLX-UHFFFAOYSA-N
MW542.01 g/mol
LogP5.75
Rot. Bonds9

About N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 155299241) has the molecular formula C31H25ClFN3O3 and a molecular weight of 542.01 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID155299241
Molecular FormulaC31H25ClFN3O3
Molecular Weight542.01 g/mol
Exact Mass541.16
IUPAC NameN-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Cc1ccc(NC(=O)C(=Cc2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C31H25ClFN3O3/c32-25-12-6-21(7-13-25)18-28(36-30(38)24-4-2-1-3-5-24)31(39)35-27-16-10-22(11-17-27)19-29(37)34-20-23-8-14-26(33)15-9-23/h1-18H,19-20H2,(H,34,37)(H,35,39)(H,36,38)
InChIKeyXWVPUNNBFASXLX-UHFFFAOYSA-N
XLogP5.75
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.01
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
N-[(E)-3-[4-[2-(benzylamino)-2-oxoethyl]anilino]-1-(4-fluoro-2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 155299223
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187812
N-[(Z)-3-(4-chloroanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831594
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2891645
N-[(Z)-3-(3-chloro-4-fluoroanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 46496776
(Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 156679976
N-[3-(4-ethoxyanilino)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5167576
N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6371335
N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1223290

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 155299241) is N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Cc1ccc(NC(=O)C(=Cc2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)NCc1ccc(F)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XWVPUNNBFASXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClFN3O3/c32-25-12-6-21(7-13-25)18-28(36-30(38)24-4-2-1-3-5-24)31(39)35-27-16-10-22(11-17-27)19-29(37)34-20-23-8-14-26(33)15-9-23/h1-18H,19-20H2,(H,34,37)(H,35,39)(H,36,38).
What are the key properties of N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 542.01 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 155299241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).