2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione

C22H14F3N3O3 — CID 68898757

IUPAC2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C=Cc1cncnc1C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H14F3N3O3/c23-22(24,25)15-7-5-13(6-8-15)19(29)18-14(11-26-12-27-18)9-10-28-20(30)16-3-1-2-4-17(16)21(28)31/h1-12,19,29H
InChIKeyXYPRIXJTFXALOD-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.84
Rot. Bonds4

About 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione

2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione (PubChem CID 68898757) has the molecular formula C22H14F3N3O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione
PubChem CID68898757
Molecular FormulaC22H14F3N3O3
Molecular Weight425.37 g/mol
Exact Mass425.10
IUPAC Name2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C=Cc1cncnc1C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H14F3N3O3/c23-22(24,25)15-7-5-13(6-8-15)19(29)18-14(11-26-12-27-18)9-10-28-20(30)16-3-1-2-4-17(16)21(28)31/h1-12,19,29H
InChIKeyXYPRIXJTFXALOD-UHFFFAOYSA-N
XLogP3.84
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162655610
1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162674993
N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
CID 162665062
1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659797
1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659853
1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659981
2-(2,2-difluoroethyl)-N-ethyl-N-(2-((4-(2-hydroxypropan-2-yl)pyrimidin-2-yl)(methyl)amino)ethyl) benzamide
CID 121416863
N-ethyl-N-(2-((4-(2-hydroxypropan-2-yl)pyrimidin-2-yl)(methyl)amino)ethyl)-2-(2,2,2-trifluoroethyl)benzamide
CID 121427076
2-(hydroxy-pyrimidin-4-yl-methyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10729612
N-(2-hydroxyethyl)-1-[5-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659892
N-(2-hydroxyethyl)-1-[5-[3-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659931
N-(2-hydroxyethyl)-1-[5-[4-(1-hydroxyethyl)-2-pyridinyl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659956

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione (CID 68898757) is 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C=Cc1cncnc1C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione?
The InChIKey is XYPRIXJTFXALOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O3/c23-22(24,25)15-7-5-13(6-8-15)19(29)18-14(11-26-12-27-18)9-10-28-20(30)16-3-1-2-4-17(16)21(28)31/h1-12,19,29H.
What are the key properties of 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione?
2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione has a molecular weight of 425.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione is sourced from PubChem (CID 68898757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).