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

C30H21Cl2FN6O — CID 45028710

IUPAC(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C30H21Cl2FN6O/c31-21-7-13-25(14-8-21)35-29-37-28(38-30(39-29)36-26-15-9-23(33)10-16-26)34-24-11-5-20(6-12-24)27(40)17-4-19-2-1-3-22(32)18-19/h1-18H,(H3,34,35,36,37,38,39)/b17-4+
InChIKeyMXZFIIGSRJUELD-HAVNEIBRSA-N
MW571.44 g/mol
LogP8.44
Rot. Bonds9

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

(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-chlorophenyl)prop-2-en-1-one (PubChem CID 45028710) has the molecular formula C30H21Cl2FN6O and a molecular weight of 571.44 g/mol. Its IUPAC name is (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-chlorophenyl)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-(3-chlorophenyl)prop-2-en-1-one
PubChem CID45028710
Molecular FormulaC30H21Cl2FN6O
Molecular Weight571.44 g/mol
Exact Mass570.11
IUPAC Name(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C30H21Cl2FN6O/c31-21-7-13-25(14-8-21)35-29-37-28(38-30(39-29)36-26-15-9-23(33)10-16-26)34-24-11-5-20(6-12-24)27(40)17-4-19-2-1-3-22(32)18-19/h1-18H,(H3,34,35,36,37,38,39)/b17-4+
InChIKeyMXZFIIGSRJUELD-HAVNEIBRSA-N
XLogP8.44
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.44
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(3-chlorophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-chlorophenyl)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-(3-chlorophenyl)prop-2-en-1-one (CID 45028710) is (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-chlorophenyl)prop-2-en-1-one?
The InChIKey is MXZFIIGSRJUELD-HAVNEIBRSA-N. The full InChI is InChI=1S/C30H21Cl2FN6O/c31-21-7-13-25(14-8-21)35-29-37-28(38-30(39-29)36-26-15-9-23(33)10-16-26)34-24-11-5-20(6-12-24)27(40)17-4-19-2-1-3-22(32)18-19/h1-18H,(H3,34,35,36,37,38,39)/b17-4+.
What are the key properties of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-chlorophenyl)prop-2-en-1-one?
(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-chlorophenyl)prop-2-en-1-one has a molecular weight of 571.44 g/mol, XLogP of 8.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 45028710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).