1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one

C22H16ClF2N3O2 — CID 23034838

IUPAC1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one
SMILESO=C(c1c(F)cccc1F)N1CN(c2ccccc2)CN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H16ClF2N3O2/c23-15-9-11-17(12-10-15)27-13-26(16-5-2-1-3-6-16)14-28(22(27)30)21(29)20-18(24)7-4-8-19(20)25/h1-12H,13-14H2
InChIKeyDIQQZYFQXUZDIL-UHFFFAOYSA-N
MW427.84 g/mol
LogP5.12
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one

1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one (PubChem CID 23034838) has the molecular formula C22H16ClF2N3O2 and a molecular weight of 427.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one
PubChem CID23034838
Molecular FormulaC22H16ClF2N3O2
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one
SMILESO=C(c1c(F)cccc1F)N1CN(c2ccccc2)CN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H16ClF2N3O2/c23-15-9-11-17(12-10-15)27-13-26(16-5-2-1-3-6-16)14-28(22(27)30)21(29)20-18(24)7-4-8-19(20)25/h1-12H,13-14H2
InChIKeyDIQQZYFQXUZDIL-UHFFFAOYSA-N
XLogP5.12
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.84
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one (CID 23034838) is 1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one is O=C(c1c(F)cccc1F)N1CN(c2ccccc2)CN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one?
The InChIKey is DIQQZYFQXUZDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O2/c23-15-9-11-17(12-10-15)27-13-26(16-5-2-1-3-6-16)14-28(22(27)30)21(29)20-18(24)7-4-8-19(20)25/h1-12H,13-14H2.
What are the key properties of 1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one?
1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one has a molecular weight of 427.84 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)-5-phenyl-1,3,5-triazinan-2-one is sourced from PubChem (CID 23034838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).