3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C28H21F3N4O2 — CID 155125539

IUPAC3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1nccc(-c2cccc(NC(=O)/C=C/c3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c2)n1
InChIInChI=1S/C28H21F3N4O2/c1-18-32-14-13-25(33-18)20-6-3-9-23(16-20)34-26(36)12-11-19-5-2-7-21(15-19)27(37)35-24-10-4-8-22(17-24)28(29,30)31/h2-17H,1H3,(H,34,36)(H,35,37)/b12-11+
InChIKeyZMESVXYIJZPSTL-VAWYXSNFSA-N
MW502.50 g/mol
LogP6.38
Rot. Bonds6

About 3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155125539) has the molecular formula C28H21F3N4O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID155125539
Molecular FormulaC28H21F3N4O2
Molecular Weight502.50 g/mol
Exact Mass502.16
IUPAC Name3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1nccc(-c2cccc(NC(=O)/C=C/c3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c2)n1
InChIInChI=1S/C28H21F3N4O2/c1-18-32-14-13-25(33-18)20-6-3-9-23(16-20)34-26(36)12-11-19-5-2-7-21(15-19)27(37)35-24-10-4-8-22(17-24)28(29,30)31/h2-17H,1H3,(H,34,36)(H,35,37)/b12-11+
InChIKeyZMESVXYIJZPSTL-VAWYXSNFSA-N
XLogP6.38
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125535
3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125735
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167994
2-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 47255196
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate
CID 155125685
(E)-3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6005295
2-N-(3-methylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109091236
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-propan-2-yloxybenzamide
CID 39259940
3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125711
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
(E)-N-(3-acetylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2679050

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155125539) is 3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1nccc(-c2cccc(NC(=O)/C=C/c3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c2)n1.
What is the InChIKey of 3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZMESVXYIJZPSTL-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H21F3N4O2/c1-18-32-14-13-25(33-18)20-6-3-9-23(16-20)34-26(36)12-11-19-5-2-7-21(15-19)27(37)35-24-10-4-8-22(17-24)28(29,30)31/h2-17H,1H3,(H,34,36)(H,35,37)/b12-11+.
What are the key properties of 3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 502.50 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155125539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).