3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

C20H24F3N5O — CID 136760967

IUPAC3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)17-11-16(26-19-24-13-25-28(17)19)15-7-4-10-27(12-15)18(29)9-8-14-5-2-1-3-6-14/h1-3,5-6,13,15-17H,4,7-12H2,(H,24,25,26)/t15?,16-,17+/m0/s1
InChIKeyYWCBLZLEFZITOL-LRUHZDSUSA-N
MW407.44 g/mol
LogP3.44
Rot. Bonds4

About 3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 136760967) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
PubChem CID136760967
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)17-11-16(26-19-24-13-25-28(17)19)15-7-4-10-27(12-15)18(29)9-8-14-5-2-1-3-6-14/h1-3,5-6,13,15-17H,4,7-12H2,(H,24,25,26)/t15?,16-,17+/m0/s1
InChIKeyYWCBLZLEFZITOL-LRUHZDSUSA-N
XLogP3.44
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

(5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760988
[(3R)-oxolan-3-yl]-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136673672
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136860608
cyclopropyl-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136891058
cyclohexyl-[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136761004
1-(3-phenylpropanoyl)piperidine-3-carbaldehyde
CID 82023420
3-pyridin-3-yl-1-(3-pyrrolidin-2-ylpiperidin-1-yl)propan-1-one
CID 114289950
2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 136760778
[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136815429
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 137168459
[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone
CID 136761023

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (CID 136760967) is 3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCCC([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1.
What is the InChIKey of 3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is YWCBLZLEFZITOL-LRUHZDSUSA-N. The full InChI is InChI=1S/C20H24F3N5O/c21-20(22,23)17-11-16(26-19-24-13-25-28(17)19)15-7-4-10-27(12-15)18(29)9-8-14-5-2-1-3-6-14/h1-3,5-6,13,15-17H,4,7-12H2,(H,24,25,26)/t15?,16-,17+/m0/s1.
What are the key properties of 3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 407.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 136760967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).