3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C21H19F6N5O — CID 46588645

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H19F6N5O/c1-11-15(12(2)32-19(28-11)29-18(30-32)21(25,26)27)6-8-17(33)31-9-3-4-13-10-14(20(22,23)24)5-7-16(13)31/h5,7,10H,3-4,6,8-9H2,1-2H3
InChIKeyYCKMZRLNBKOFRN-UHFFFAOYSA-N
MW471.41 g/mol
LogP4.69
Rot. Bonds3

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 46588645) has the molecular formula C21H19F6N5O and a molecular weight of 471.41 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID46588645
Molecular FormulaC21H19F6N5O
Molecular Weight471.41 g/mol
Exact Mass471.15
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H19F6N5O/c1-11-15(12(2)32-19(28-11)29-18(30-32)21(25,26)27)6-8-17(33)31-9-3-4-13-10-14(20(22,23)24)5-7-16(13)31/h5,7,10H,3-4,6,8-9H2,1-2H3
InChIKeyYCKMZRLNBKOFRN-UHFFFAOYSA-N
XLogP4.69
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 31843878
1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 112833945
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 78797951
1-(3,5-dimethylpiperidin-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 51265492
5,7-dimethyl-6-[2-oxo-2-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 56576802
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030708
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 134059976
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 17476485
4-tert-butyl-N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]benzohydrazide
CID 27688708
N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 27673080
N-[2-(azepan-1-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 46540374
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 120660207

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 46588645) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is YCKMZRLNBKOFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N5O/c1-11-15(12(2)32-19(28-11)29-18(30-32)21(25,26)27)6-8-17(33)31-9-3-4-13-10-14(20(22,23)24)5-7-16(13)31/h5,7,10H,3-4,6,8-9H2,1-2H3.
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 471.41 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 46588645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).