5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one

C13H8F3N3O — CID 174796851

IUPAC5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc21
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)12-18-5-9(6-19-12)7-1-2-10-8(3-7)4-17-11(10)20/h1-3,5-6H,4H2,(H,17,20)
InChIKeyKNWLQQWLQHSFRK-UHFFFAOYSA-N
MW279.22 g/mol
LogP2.41
Rot. Bonds1

About 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one

5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 174796851) has the molecular formula C13H8F3N3O and a molecular weight of 279.22 g/mol. Its IUPAC name is 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID174796851
Molecular FormulaC13H8F3N3O
Molecular Weight279.22 g/mol
Exact Mass279.06
IUPAC Name5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc21
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)12-18-5-9(6-19-12)7-1-2-10-8(3-7)4-17-11(10)20/h1-3,5-6H,4H2,(H,17,20)
InChIKeyKNWLQQWLQHSFRK-UHFFFAOYSA-N
XLogP2.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroisoindol-1-one
CID 122588308
5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2,3-dihydroisoindol-1-one
CID 91664555
6-(4-fluorophenyl)-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one
CID 171097859
5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid
CID 123859683
5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfonamide
CID 138566570
[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methanamine
CID 122490208
5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58244205
5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one
CID 162553985
5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid
CID 171664148
2,3-dihydropyrrolo[3,4-c]pyridin-1-one;hydrochloride
CID 141389708
5-isocyano-2,3-dihydroisoindol-1-one
CID 123852745
2,4-difluoro-N-[2-methoxy-5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
CID 73295616

Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one (CID 174796851) is 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc21.
What is the InChIKey of 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is KNWLQQWLQHSFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O/c14-13(15,16)12-18-5-9(6-19-12)7-1-2-10-8(3-7)4-17-11(10)20/h1-3,5-6H,4H2,(H,17,20).
What are the key properties of 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?
5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 279.22 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 174796851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).