(5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

C13H9F3N2O4 — CID 98095443

IUPAC(5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)[C@H]1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C13H9F3N2O4/c1-6(19)9-10(20)17-12(22)18(11(9)21)8-5-3-2-4-7(8)13(14,15)16/h2-5,9H,1H3,(H,17,20,22)/t9-/m0/s1
InChIKeyJSWSIRDOJYIJJZ-VIFPVBQESA-N
MW314.22 g/mol
LogP1.49
Rot. Bonds2

About (5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

(5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 98095443) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is (5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
PubChem CID98095443
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Name(5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)[C@H]1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C13H9F3N2O4/c1-6(19)9-10(20)17-12(22)18(11(9)21)8-5-3-2-4-7(8)13(14,15)16/h2-5,9H,1H3,(H,17,20,22)/t9-/m0/s1
InChIKeyJSWSIRDOJYIJJZ-VIFPVBQESA-N
XLogP1.49
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-acetyl-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 98095450
5-methoxy-3-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 106110759
(15S,19R)-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1047514
17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 4158959
2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827038
(3aR,4R,7S,7aR)-7-methyl-2-[2-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126309422
6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
CID 81070576
5-ethyl-5-methyl-3-[2-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 79801162
6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009992
(5R)-1-(2-methylphenyl)-5-[C-methyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7462003
(2R)-2-azaniumyl-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoate
CID 7462153
(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153625

Frequently Asked Questions

What is the IUPAC name of (5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (CID 98095443) is (5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is CC(=O)[C@H]1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O.
What is the InChIKey of (5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is JSWSIRDOJYIJJZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H9F3N2O4/c1-6(19)9-10(20)17-12(22)18(11(9)21)8-5-3-2-4-7(8)13(14,15)16/h2-5,9H,1H3,(H,17,20,22)/t9-/m0/s1.
What are the key properties of (5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
(5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 314.22 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-acetyl-1-[2-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 98095443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).