2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one

C21H22F3N5O — CID 110221475

IUPAC2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1)c1ccccc1
InChIInChI=1S/C21H22F3N5O/c1-2-16(14-6-4-3-5-7-14)19(30)28-10-8-15(9-11-28)17-12-18(21(22,23)24)29-20(27-17)25-13-26-29/h3-7,12-13,15-16H,2,8-11H2,1H3
InChIKeyPUPPWVFYKQPYTE-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.04
Rot. Bonds4

About 2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one

2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one (PubChem CID 110221475) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
PubChem CID110221475
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1)c1ccccc1
InChIInChI=1S/C21H22F3N5O/c1-2-16(14-6-4-3-5-7-14)19(30)28-10-8-15(9-11-28)17-12-18(21(22,23)24)29-20(27-17)25-13-26-29/h3-7,12-13,15-16H,2,8-11H2,1H3
InChIKeyPUPPWVFYKQPYTE-UHFFFAOYSA-N
XLogP4.04
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 110221484
oxolan-2-yl-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 46954977
[(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 92576255
2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 171670466
(2R)-2-[3-oxo-3-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propyl]cyclohexan-1-one
CID 92567739
2-phenyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 71792964
(2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 99754097
(5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110233960
1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 46955954
5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245256
1-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 129469236
(4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110233976

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one (CID 110221475) is 2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one is CCC(C(=O)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1)c1ccccc1.
What is the InChIKey of 2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one?
The InChIKey is PUPPWVFYKQPYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-2-16(14-6-4-3-5-7-14)19(30)28-10-8-15(9-11-28)17-12-18(21(22,23)24)29-20(27-17)25-13-26-29/h3-7,12-13,15-16H,2,8-11H2,1H3.
What are the key properties of 2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one?
2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one has a molecular weight of 417.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110221475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).