4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one

C22H16ClF3N4O — CID 15312113

IUPAC4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one
SMILESO=C1NC(c2ccc(Cl)cc2)(C(F)(F)F)N=C(Nc2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H16ClF3N4O/c23-16-13-11-15(12-14-16)21(22(24,25)26)28-19(27-17-7-3-1-4-8-17)30(20(31)29-21)18-9-5-2-6-10-18/h1-14H,(H,27,28)(H,29,31)
InChIKeyUWLJZWKZVLPUGO-UHFFFAOYSA-N
MW444.84 g/mol
LogP5.75
Rot. Bonds3

About 4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one

4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one (PubChem CID 15312113) has the molecular formula C22H16ClF3N4O and a molecular weight of 444.84 g/mol. Its IUPAC name is 4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one
PubChem CID15312113
Molecular FormulaC22H16ClF3N4O
Molecular Weight444.84 g/mol
Exact Mass444.10
IUPAC Name4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one
SMILESO=C1NC(c2ccc(Cl)cc2)(C(F)(F)F)N=C(Nc2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H16ClF3N4O/c23-16-13-11-15(12-14-16)21(22(24,25)26)28-19(27-17-7-3-1-4-8-17)30(20(31)29-21)18-9-5-2-6-10-18/h1-14H,(H,27,28)(H,29,31)
InChIKeyUWLJZWKZVLPUGO-UHFFFAOYSA-N
XLogP5.75
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one (CID 15312113) is 4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one is O=C1NC(c2ccc(Cl)cc2)(C(F)(F)F)N=C(Nc2ccccc2)N1c1ccccc1.
What is the InChIKey of 4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one?
The InChIKey is UWLJZWKZVLPUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O/c23-16-13-11-15(12-14-16)21(22(24,25)26)28-19(27-17-7-3-1-4-8-17)30(20(31)29-21)18-9-5-2-6-10-18/h1-14H,(H,27,28)(H,29,31).
What are the key properties of 4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one?
4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one has a molecular weight of 444.84 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-(4-chlorophenyl)-3-phenyl-6-(trifluoromethyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 15312113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).