(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C32H27ClFN7O — CID 45028715

IUPAC(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(Nc3nc(Nc4ccc(F)cc4)nc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIInChI=1S/C32H27ClFN7O/c1-41(2)28-18-3-21(4-19-28)5-20-29(42)22-6-12-25(13-7-22)35-30-38-31(36-26-14-8-23(33)9-15-26)40-32(39-30)37-27-16-10-24(34)11-17-27/h3-20H,1-2H3,(H3,35,36,37,38,39,40)/b20-5+
InChIKeyFYAVSCQPISVICA-DENHBWNVSA-N
MW580.07 g/mol
LogP7.86
Rot. Bonds10

About (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 45028715) has the molecular formula C32H27ClFN7O and a molecular weight of 580.07 g/mol. Its IUPAC name is (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID45028715
Molecular FormulaC32H27ClFN7O
Molecular Weight580.07 g/mol
Exact Mass579.19
IUPAC Name(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(Nc3nc(Nc4ccc(F)cc4)nc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIInChI=1S/C32H27ClFN7O/c1-41(2)28-18-3-21(4-19-28)5-20-29(42)22-6-12-25(13-7-22)35-30-38-31(36-26-14-8-23(33)9-15-26)40-32(39-30)37-27-16-10-24(34)11-17-27/h3-20H,1-2H3,(H3,35,36,37,38,39,40)/b20-5+
InChIKeyFYAVSCQPISVICA-DENHBWNVSA-N
XLogP7.86
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.07
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one
CID 45028633
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
(E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
CID 50915181
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
(Z)-3-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707390
1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea
CID 16734957
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide
CID 177378529
2-[4-(dimethylamino)anilino]-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336925
N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine
CID 162677755
4-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 5340804
4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 90753530

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 45028715) is (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2ccc(Nc3nc(Nc4ccc(F)cc4)nc(Nc4ccc(Cl)cc4)n3)cc2)cc1.
What is the InChIKey of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is FYAVSCQPISVICA-DENHBWNVSA-N. The full InChI is InChI=1S/C32H27ClFN7O/c1-41(2)28-18-3-21(4-19-28)5-20-29(42)22-6-12-25(13-7-22)35-30-38-31(36-26-14-8-23(33)9-15-26)40-32(39-30)37-27-16-10-24(34)11-17-27/h3-20H,1-2H3,(H3,35,36,37,38,39,40)/b20-5+.
What are the key properties of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 580.07 g/mol, XLogP of 7.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 45028715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).