(4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one

C20H21F3N2O6S — CID 93286368

IUPAC(4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)N(C)[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc(OC)c1OC
InChIInChI=1S/C20H21F3N2O6S/c1-25-18(27)24-15(10-8-11(29-2)17(31-4)12(9-10)30-3)14(19(25,28)20(21,22)23)16(26)13-6-5-7-32-13/h5-9,14-15,28H,1-4H3,(H,24,27)/t14-,15?,19+/m1/s1
InChIKeyHOYVBGVMYNTZLL-PBIBAUFZSA-N
MW474.46 g/mol
LogP3.22
Rot. Bonds6

About (4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one

(4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one (PubChem CID 93286368) has the molecular formula C20H21F3N2O6S and a molecular weight of 474.46 g/mol. Its IUPAC name is (4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
PubChem CID93286368
Molecular FormulaC20H21F3N2O6S
Molecular Weight474.46 g/mol
Exact Mass474.11
IUPAC Name(4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)N(C)[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc(OC)c1OC
InChIInChI=1S/C20H21F3N2O6S/c1-25-18(27)24-15(10-8-11(29-2)17(31-4)12(9-10)30-3)14(19(25,28)20(21,22)23)16(26)13-6-5-7-32-13/h5-9,14-15,28H,1-4H3,(H,24,27)/t14-,15?,19+/m1/s1
InChIKeyHOYVBGVMYNTZLL-PBIBAUFZSA-N
XLogP3.22
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R,5R,6S)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 1415411
(4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 42427870
(4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 7111333
(4S,5R,6S)-6-hydroxy-1-methyl-4-(3-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 2055695
(4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 6595879
(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
6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 45148682
(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
(4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 40939415
[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 4531288

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one (CID 93286368) is (4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one is COc1cc(C2NC(=O)N(C)[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc(OC)c1OC.
What is the InChIKey of (4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one?
The InChIKey is HOYVBGVMYNTZLL-PBIBAUFZSA-N. The full InChI is InChI=1S/C20H21F3N2O6S/c1-25-18(27)24-15(10-8-11(29-2)17(31-4)12(9-10)30-3)14(19(25,28)20(21,22)23)16(26)13-6-5-7-32-13/h5-9,14-15,28H,1-4H3,(H,24,27)/t14-,15?,19+/m1/s1.
What are the key properties of (4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one?
(4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one has a molecular weight of 474.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one is sourced from PubChem (CID 93286368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).