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

C20H19F3N2O5 — CID 51428276

IUPAC(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3OC)NC(=O)N[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O5/c1-29-12-9-7-11(8-10-12)17(26)15-16(13-5-3-4-6-14(13)30-2)24-18(27)25-19(15,28)20(21,22)23/h3-10,15-16,28H,1-2H3,(H2,24,25,27)/t15-,16-,19+/m0/s1
InChIKeyLGAGAQGJDZRIPH-TXPKVOOTSA-N
MW424.38 g/mol
LogP2.81
Rot. Bonds5

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

(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51428276) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51428276
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3OC)NC(=O)N[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O5/c1-29-12-9-7-11(8-10-12)17(26)15-16(13-5-3-4-6-14(13)30-2)24-18(27)25-19(15,28)20(21,22)23/h3-10,15-16,28H,1-2H3,(H2,24,25,27)/t15-,16-,19+/m0/s1
InChIKeyLGAGAQGJDZRIPH-TXPKVOOTSA-N
XLogP2.81
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 124771380
(4R,5R,6S)-5-benzoyl-6-(2,5-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551449
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
(4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6596642
(4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7407918
4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2918303
(4R,5R,6R)-4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7375774
(4S,5R,6R)-6-(4-tert-butylphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40870944
(4R,5R,6R)-5-benzoyl-4-hydroxy-6-(2-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7160983
4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 162537975
(4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51680401
(4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7221019

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51428276) is (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3OC)NC(=O)N[C@]2(O)C(F)(F)F)cc1.
What is the InChIKey of (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is LGAGAQGJDZRIPH-TXPKVOOTSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-29-12-9-7-11(8-10-12)17(26)15-16(13-5-3-4-6-14(13)30-2)24-18(27)25-19(15,28)20(21,22)23/h3-10,15-16,28H,1-2H3,(H2,24,25,27)/t15-,16-,19+/m0/s1.
What are the key properties of (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 424.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51428276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).