4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C20H19F3N2O4S — CID 162537975

IUPAC4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)C2C(c3ccc(SC)cc3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O4S/c1-29-13-7-3-12(4-8-13)17(26)15-16(11-5-9-14(30-2)10-6-11)24-18(27)25-19(15,28)20(21,22)23/h3-10,15-16,28H,1-2H3,(H2,24,25,27)
InChIKeyYCUIDQIGRGDYCF-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.52
Rot. Bonds5

About 4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 162537975) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is 4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID162537975
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)C2C(c3ccc(SC)cc3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O4S/c1-29-13-7-3-12(4-8-13)17(26)15-16(11-5-9-14(30-2)10-6-11)24-18(27)25-19(15,28)20(21,22)23/h3-10,15-16,28H,1-2H3,(H2,24,25,27)
InChIKeyYCUIDQIGRGDYCF-UHFFFAOYSA-N
XLogP3.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5R,6R)-4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7375774
4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2918303
(4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7407918
(4S,5R,6R)-6-(4-tert-butylphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40870944
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
(4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709189
(4R,5R,6R)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117645
(4R,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117649
(4R,5R,6S)-4-hydroxy-6-(4-methoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551883
(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51428276
(4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7407618
(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447691

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 162537975) is 4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1ccc(C(=O)C2C(c3ccc(SC)cc3)NC(=O)NC2(O)C(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is YCUIDQIGRGDYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c1-29-13-7-3-12(4-8-13)17(26)15-16(11-5-9-14(30-2)10-6-11)24-18(27)25-19(15,28)20(21,22)23/h3-10,15-16,28H,1-2H3,(H2,24,25,27).
What are the key properties of 4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 440.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 162537975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).