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

C17H15F3N2O4S — CID 42427870

IUPAC(4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCN1C(=O)NC(c2cccc(O)c2)[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O4S/c1-22-15(25)21-13(9-4-2-5-10(23)8-9)12(16(22,26)17(18,19)20)14(24)11-6-3-7-27-11/h2-8,12-13,23,26H,1H3,(H,21,25)/t12-,13?,16-/m1/s1
InChIKeyKLAHXTAKGDOFHY-PTLQBWSTSA-N
MW400.38 g/mol
LogP2.90
Rot. Bonds3

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

(4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 42427870) has the molecular formula C17H15F3N2O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is (4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID42427870
Molecular FormulaC17H15F3N2O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC Name(4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCN1C(=O)NC(c2cccc(O)c2)[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O4S/c1-22-15(25)21-13(9-4-2-5-10(23)8-9)12(16(22,26)17(18,19)20)14(24)11-6-3-7-27-11/h2-8,12-13,23,26H,1H3,(H,21,25)/t12-,13?,16-/m1/s1
InChIKeyKLAHXTAKGDOFHY-PTLQBWSTSA-N
XLogP2.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R,6S)-6-hydroxy-1-methyl-4-(3-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 2055695
(4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 7111333
(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
(4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 6595879
(4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 40939415
(4S,5R,6S)-6-(3,4-dihydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 92521114
1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 4249334
(4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 6595866
(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043792
[(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 51444272
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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (CID 42427870) is (4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is CN1C(=O)NC(c2cccc(O)c2)[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F.
What is the InChIKey of (4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is KLAHXTAKGDOFHY-PTLQBWSTSA-N. The full InChI is InChI=1S/C17H15F3N2O4S/c1-22-15(25)21-13(9-4-2-5-10(23)8-9)12(16(22,26)17(18,19)20)14(24)11-6-3-7-27-11/h2-8,12-13,23,26H,1H3,(H,21,25)/t12-,13?,16-/m1/s1.
What are the key properties of (4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 400.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 42427870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).