6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C17H13ClF3N3O3 — CID 3563665

IUPAC6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2cccc(Cl)c2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C17H13ClF3N3O3/c18-11-5-1-3-9(7-11)13-12(14(25)10-4-2-6-22-8-10)16(27,17(19,20)21)24-15(26)23-13/h1-8,12-13,27H,(H2,23,24,26)
InChIKeyJMWAGBGINOXEHS-UHFFFAOYSA-N
MW399.76 g/mol
LogP2.84
Rot. Bonds3

About 6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3563665) has the molecular formula C17H13ClF3N3O3 and a molecular weight of 399.76 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3563665
Molecular FormulaC17H13ClF3N3O3
Molecular Weight399.76 g/mol
Exact Mass399.06
IUPAC Name6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2cccc(Cl)c2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C17H13ClF3N3O3/c18-11-5-1-3-9(7-11)13-12(14(25)10-4-2-6-22-8-10)16(27,17(19,20)21)24-15(26)23-13/h1-8,12-13,27H,(H2,23,24,26)
InChIKeyJMWAGBGINOXEHS-UHFFFAOYSA-N
XLogP2.84
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3563665) is 6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2cccc(Cl)c2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is JMWAGBGINOXEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3/c18-11-5-1-3-9(7-11)13-12(14(25)10-4-2-6-22-8-10)16(27,17(19,20)21)24-15(26)23-13/h1-8,12-13,27H,(H2,23,24,26).
What are the key properties of 6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 399.76 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3563665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).