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

C30H23FN6O — CID 11364100

IUPAC(E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C30H23FN6O/c31-23-10-7-13-26(20-23)34-30-36-28(32-24-11-5-2-6-12-24)35-29(37-30)33-25-17-15-22(16-18-25)27(38)19-14-21-8-3-1-4-9-21/h1-20H,(H3,32,33,34,35,36,37)/b19-14+
InChIKeyWQUONICPTTWCLW-XMHGGMMESA-N
MW502.55 g/mol
LogP7.14
Rot. Bonds9

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

(E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 11364100) has the molecular formula C30H23FN6O and a molecular weight of 502.55 g/mol. Its IUPAC name is (E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one
PubChem CID11364100
Molecular FormulaC30H23FN6O
Molecular Weight502.55 g/mol
Exact Mass502.19
IUPAC Name(E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C30H23FN6O/c31-23-10-7-13-26(20-23)34-30-36-28(32-24-11-5-2-6-12-24)35-29(37-30)33-25-17-15-22(16-18-25)27(38)19-14-21-8-3-1-4-9-21/h1-20H,(H3,32,33,34,35,36,37)/b19-14+
InChIKeyWQUONICPTTWCLW-XMHGGMMESA-N
XLogP7.14
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one (CID 11364100) is (E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3cccc(F)c3)n2)cc1.
What is the InChIKey of (E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is WQUONICPTTWCLW-XMHGGMMESA-N. The full InChI is InChI=1S/C30H23FN6O/c31-23-10-7-13-26(20-23)34-30-36-28(32-24-11-5-2-6-12-24)35-29(37-30)33-25-17-15-22(16-18-25)27(38)19-14-21-8-3-1-4-9-21/h1-20H,(H3,32,33,34,35,36,37)/b19-14+.
What are the key properties of (E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 502.55 g/mol, XLogP of 7.14, 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-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 11364100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).