(4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C20H17F3N4O3S — CID 51403262

IUPAC(4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@@H]1[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H17F3N4O3S/c1-11(28)15-17(24-18(29)25-19(15,30)20(21,22)23)13-10-27(12-6-3-2-4-7-12)26-16(13)14-8-5-9-31-14/h2-10,15,17,30H,1H3,(H2,24,25,29)/t15-,17+,19-/m1/s1
InChIKeyAYGNXWODYGPIQA-HHXXYDBFSA-N
MW450.44 g/mol
LogP3.41
Rot. Bonds4

About (4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one

(4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51403262) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is (4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51403262
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Name(4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@@H]1[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H17F3N4O3S/c1-11(28)15-17(24-18(29)25-19(15,30)20(21,22)23)13-10-27(12-6-3-2-4-7-12)26-16(13)14-8-5-9-31-14/h2-10,15,17,30H,1H3,(H2,24,25,29)/t15-,17+,19-/m1/s1
InChIKeyAYGNXWODYGPIQA-HHXXYDBFSA-N
XLogP3.41
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate
CID 4750742
(4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6554368
(4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 93020903
(4R,5S,6R)-5-acetyl-6-[2-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7080965
bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 2873581
(4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117113
(4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7013252
1-[(3R)-5-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41062939
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3571879
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
N-methyl-6-oxo-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1H-pyridine-3-carboxamide
CID 39948564

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51403262) is (4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)[C@@H]1[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F.
What is the InChIKey of (4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is AYGNXWODYGPIQA-HHXXYDBFSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-11(28)15-17(24-18(29)25-19(15,30)20(21,22)23)13-10-27(12-6-3-2-4-7-12)26-16(13)14-8-5-9-31-14/h2-10,15,17,30H,1H3,(H2,24,25,29)/t15-,17+,19-/m1/s1.
What are the key properties of (4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 450.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51403262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).