7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine

C24H15F5N6O2 — CID 145184578

IUPAC7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1ccc(Oc2c(F)cc(COc3ccn4c(-c5cncnc5)nnc4n3)cc2F)cc1C(F)(F)F
InChIInChI=1S/C24H15F5N6O2/c1-13-2-3-16(8-17(13)24(27,28)29)37-21-18(25)6-14(7-19(21)26)11-36-20-4-5-35-22(33-34-23(35)32-20)15-9-30-12-31-10-15/h2-10,12H,11H2,1H3
InChIKeySPAQEBPLDJQWST-UHFFFAOYSA-N
MW514.41 g/mol
LogP5.56
Rot. Bonds6

About 7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine

7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 145184578) has the molecular formula C24H15F5N6O2 and a molecular weight of 514.41 g/mol. Its IUPAC name is 7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID145184578
Molecular FormulaC24H15F5N6O2
Molecular Weight514.41 g/mol
Exact Mass514.12
IUPAC Name7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1ccc(Oc2c(F)cc(COc3ccn4c(-c5cncnc5)nnc4n3)cc2F)cc1C(F)(F)F
InChIInChI=1S/C24H15F5N6O2/c1-13-2-3-16(8-17(13)24(27,28)29)37-21-18(25)6-14(7-19(21)26)11-36-20-4-5-35-22(33-34-23(35)32-20)15-9-30-12-31-10-15/h2-10,12H,11H2,1H3
InChIKeySPAQEBPLDJQWST-UHFFFAOYSA-N
XLogP5.56
TPSA87.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
CID 122695323
7-[[4-(3,4-dichlorophenoxy)-3,5-difluorophenyl]methoxy]imidazo[1,2-a]pyrimidine
CID 122695290
7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-methyl-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
CID 122695267
[3-fluoro-5-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 145108438
4-[2,6-difluoro-4-(imidazo[1,2-a]pyrimidin-7-yloxymethyl)phenoxy]-2-fluorobenzonitrile
CID 122695285
7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-[(1-methylpyrazol-4-yl)methyl]imidazo[1,2-a]pyrimidine
CID 122695352
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one
CID 121448462
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one
CID 145108456
5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene
CID 107086989
7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one
CID 166928918
4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
CID 134166720
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane
CID 145108455

Frequently Asked Questions

What is the IUPAC name of 7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 145184578) is 7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine is Cc1ccc(Oc2c(F)cc(COc3ccn4c(-c5cncnc5)nnc4n3)cc2F)cc1C(F)(F)F.
What is the InChIKey of 7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is SPAQEBPLDJQWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5N6O2/c1-13-2-3-16(8-17(13)24(27,28)29)37-21-18(25)6-14(7-19(21)26)11-36-20-4-5-35-22(33-34-23(35)32-20)15-9-30-12-31-10-15/h2-10,12H,11H2,1H3.
What are the key properties of 7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine?
7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 514.41 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3,5-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 145184578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).