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

C20H19F3N2O5 — CID 40807300

IUPAC(4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)ccc1O
InChIInChI=1S/C20H19F3N2O5/c1-2-30-14-10-12(8-9-13(14)26)16-15(17(27)11-6-4-3-5-7-11)19(29,20(21,22)23)25-18(28)24-16/h3-10,15-16,26,29H,2H2,1H3,(H2,24,25,28)/t15-,16?,19+/m1/s1
InChIKeyZSDOFPOOXFKXDY-LQUOLJLFSA-N
MW424.38 g/mol
LogP2.89
Rot. Bonds5

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

(4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 40807300) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is (4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID40807300
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name(4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)ccc1O
InChIInChI=1S/C20H19F3N2O5/c1-2-30-14-10-12(8-9-13(14)26)16-15(17(27)11-6-4-3-5-7-11)19(29,20(21,22)23)25-18(28)24-16/h3-10,15-16,26,29H,2H2,1H3,(H2,24,25,28)/t15-,16?,19+/m1/s1
InChIKeyZSDOFPOOXFKXDY-LQUOLJLFSA-N
XLogP2.89
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R,6R)-5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40625001
(4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51400070
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1042493
(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,6R)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35340616
(4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51679640
6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 45148682
(4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117392
(4R,5R,6R)-5-benzoyl-4-hydroxy-6-(2-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7160983
5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 18830009
(4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 41179988

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 40807300) is (4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is CCOc1cc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)ccc1O.
What is the InChIKey of (4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is ZSDOFPOOXFKXDY-LQUOLJLFSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-2-30-14-10-12(8-9-13(14)26)16-15(17(27)11-6-4-3-5-7-11)19(29,20(21,22)23)25-18(28)24-16/h3-10,15-16,26,29H,2H2,1H3,(H2,24,25,28)/t15-,16?,19+/m1/s1.
What are the key properties of (4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 424.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 40807300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).