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

C21H22F3N5O — CID 9488501

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1c2ccccc2CC[C@@H]1C
InChIInChI=1S/C21H22F3N5O/c1-12-8-9-15-6-4-5-7-17(15)28(12)18(30)11-10-16-13(2)25-20-26-19(21(22,23)24)27-29(20)14(16)3/h4-7,12H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyBGLDWHIMMQIXAK-LBPRGKRZSA-N
MW417.44 g/mol
LogP4.06
Rot. Bonds3

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methyl-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-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 9488501) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methyl-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-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID9488501
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1c2ccccc2CC[C@@H]1C
InChIInChI=1S/C21H22F3N5O/c1-12-8-9-15-6-4-5-7-17(15)28(12)18(30)11-10-16-13(2)25-20-26-19(21(22,23)24)27-29(20)14(16)3/h4-7,12H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyBGLDWHIMMQIXAK-LBPRGKRZSA-N
XLogP4.06
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.06
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-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one with MolForge

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Related Compounds

N-(2,3-dihydro-1H-inden-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 18269459
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55476778
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-phenylpropanamide
CID 17460504
1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 51131199
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-phenylpropanamide
CID 36676315
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
N-cyclopentyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 17445392
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
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 25335866
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]propanamide
CID 60551820
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 38035306

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-[(2S)-2-methyl-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-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 9488501) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methyl-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-[(2S)-2-methyl-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-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1c2ccccc2CC[C@@H]1C.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is BGLDWHIMMQIXAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-12-8-9-15-6-4-5-7-17(15)28(12)18(30)11-10-16-13(2)25-20-26-19(21(22,23)24)27-29(20)14(16)3/h4-7,12H,8-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methyl-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-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 417.44 g/mol, XLogP of 4.06, 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-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 9488501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).