1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane

C23H33ClF3N3O4 — CID 156823126

IUPAC1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane
SMILESCC.CC.CC(CO)C(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.O=C1NC(=O)C(C2CC2)N1
InChIInChI=1S/C13H13ClF3NO2.C6H8N2O2.2C2H6/c1-7(6-19)12(20)18-4-8-2-10(13(15,16)17)11(14)3-9(8)5-18;9-5-4(3-1-2-3)7-6(10)8-5;2*1-2/h2-3,7,19H,4-6H2,1H3;3-4H,1-2H2,(H2,7,8,9,10);2*1-2H3
InChIKeyFXOWBURPEPCQKR-UHFFFAOYSA-N
MW507.98 g/mol
LogP4.49
Rot. Bonds3

About 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane

1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane (PubChem CID 156823126) has the molecular formula C23H33ClF3N3O4 and a molecular weight of 507.98 g/mol. Its IUPAC name is 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane.

Molecular Properties

Compound Name1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane
PubChem CID156823126
Molecular FormulaC23H33ClF3N3O4
Molecular Weight507.98 g/mol
Exact Mass507.21
IUPAC Name1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane
SMILESCC.CC.CC(CO)C(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.O=C1NC(=O)C(C2CC2)N1
InChIInChI=1S/C13H13ClF3NO2.C6H8N2O2.2C2H6/c1-7(6-19)12(20)18-4-8-2-10(13(15,16)17)11(14)3-9(8)5-18;9-5-4(3-1-2-3)7-6(10)8-5;2*1-2/h2-3,7,19H,4-6H2,1H3;3-4H,1-2H2,(H2,7,8,9,10);2*1-2H3
InChIKeyFXOWBURPEPCQKR-UHFFFAOYSA-N
XLogP4.49
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

US20240299360, Example 86-1
CID 156822988
US20240299360, Example 41
CID 156823008
US20240299360, Example 41-1
CID 156823051
US20240299360, Example 40
CID 156823160
US20240299360, Example 71-1
CID 156823206
(5S)-5-[(2R)-3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
CID 156822863
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane
CID 156822886
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 156822887
(5R)-5-[(2S)-3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
CID 156823223
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 156823232
(5R)-5-[(2R)-3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
CID 156823240
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium
CID 156823290

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane?
The IUPAC name of 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane (CID 156823126) is 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane.
What is the SMILES notation for 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane?
The canonical SMILES for 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane is CC.CC.CC(CO)C(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.O=C1NC(=O)C(C2CC2)N1.
What is the InChIKey of 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane?
The InChIKey is FXOWBURPEPCQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2.C6H8N2O2.2C2H6/c1-7(6-19)12(20)18-4-8-2-10(13(15,16)17)11(14)3-9(8)5-18;9-5-4(3-1-2-3)7-6(10)8-5;2*1-2/h2-3,7,19H,4-6H2,1H3;3-4H,1-2H2,(H2,7,8,9,10);2*1-2H3.
What are the key properties of 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane?
1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane has a molecular weight of 507.98 g/mol, XLogP of 4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane is sourced from PubChem (CID 156823126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).