5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C22H15F4N7O2 — CID 95920724

IUPAC5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc2nn(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)c(=O)n2c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H15F4N7O2/c1-12-9-17-30-32(21(34)33(17)20(27-12)28-16-7-5-15(23)6-8-16)11-18-29-19(31-35-18)13-3-2-4-14(10-13)22(24,25)26/h2-10H,11H2,1H3,(H,27,28)
InChIKeySKRKUFFYVLZUIN-UHFFFAOYSA-N
MW485.40 g/mol
LogP4.20
Rot. Bonds5

About 5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95920724) has the molecular formula C22H15F4N7O2 and a molecular weight of 485.40 g/mol. Its IUPAC name is 5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID95920724
Molecular FormulaC22H15F4N7O2
Molecular Weight485.40 g/mol
Exact Mass485.12
IUPAC Name5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc2nn(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)c(=O)n2c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H15F4N7O2/c1-12-9-17-30-32(21(34)33(17)20(27-12)28-16-7-5-15(23)6-8-16)11-18-29-19(31-35-18)13-3-2-4-14(10-13)22(24,25)26/h2-10H,11H2,1H3,(H,27,28)
InChIKeySKRKUFFYVLZUIN-UHFFFAOYSA-N
XLogP4.20
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920721
7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95921244
7-methyl-5-(3-methylanilino)-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920835
6-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077316
1-(2,4-difluorophenyl)-N-methyl-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 24664540
N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 95920712
2-(4-methylphenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076177
N-(3-fluoro-4-methylphenyl)-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 30668167
(2R,6R)-2,6-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30136383
3-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methylpyrimidin-4-one
CID 95921539
1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione
CID 167997703
2-fluoro-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 55897568

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95920724) is 5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc2nn(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)c(=O)n2c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is SKRKUFFYVLZUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N7O2/c1-12-9-17-30-32(21(34)33(17)20(27-12)28-16-7-5-15(23)6-8-16)11-18-29-19(31-35-18)13-3-2-4-14(10-13)22(24,25)26/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 485.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95920724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).