(4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C20H19F3N2O5 — CID 6596642

IUPAC(4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)c1OC
InChIInChI=1S/C20H19F3N2O5/c1-29-13-10-6-9-12(17(13)30-2)15-14(16(26)11-7-4-3-5-8-11)19(28,20(21,22)23)25-18(27)24-15/h3-10,14-15,28H,1-2H3,(H2,24,25,27)/t14-,15+,19+/m1/s1
InChIKeyNXPTVHLJCHFOBK-VCBZYWHSSA-N
MW424.38 g/mol
LogP2.81
Rot. Bonds5

About (4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 6596642) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is (4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID6596642
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name(4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)c1OC
InChIInChI=1S/C20H19F3N2O5/c1-29-13-10-6-9-12(17(13)30-2)15-14(16(26)11-7-4-3-5-8-11)19(28,20(21,22)23)25-18(27)24-15/h3-10,14-15,28H,1-2H3,(H2,24,25,27)/t14-,15+,19+/m1/s1
InChIKeyNXPTVHLJCHFOBK-VCBZYWHSSA-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

(4S,5R,6R)-6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40625773
(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51428276
(4R,5S,6R)-6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 124744230
6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 4674281
(4R,5R,6R)-5-benzoyl-4-hydroxy-6-(2-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7160983
(4R,5R,6S)-5-benzoyl-6-(2,5-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551449
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
(4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7221019
5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 45124198
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1042493

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 6596642) is (4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1cccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)c1OC.
What is the InChIKey of (4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is NXPTVHLJCHFOBK-VCBZYWHSSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-29-13-10-6-9-12(17(13)30-2)15-14(16(26)11-7-4-3-5-8-11)19(28,20(21,22)23)25-18(27)24-15/h3-10,14-15,28H,1-2H3,(H2,24,25,27)/t14-,15+,19+/m1/s1.
What are the key properties of (4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-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 (4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 6596642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).