3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

C17H19F3N4O2 — CID 122638155

IUPAC3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCC(O)(C(=O)N1CCC(c2nncn2-c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C17H19F3N4O2/c1-16(26,17(18,19)20)15(25)23-9-7-12(8-10-23)14-22-21-11-24(14)13-5-3-2-4-6-13/h2-6,11-12,26H,7-10H2,1H3
InChIKeyFIJIDDHRZKUBFN-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.29
Rot. Bonds3

About 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 122638155) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID122638155
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCC(O)(C(=O)N1CCC(c2nncn2-c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C17H19F3N4O2/c1-16(26,17(18,19)20)15(25)23-9-7-12(8-10-23)14-22-21-11-24(14)13-5-3-2-4-6-13/h2-6,11-12,26H,7-10H2,1H3
InChIKeyFIJIDDHRZKUBFN-UHFFFAOYSA-N
XLogP2.29
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1,4-dicarboxamide
CID 53522737
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3R)-3-hydroxy-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 177382109
3-[(1-Cyclopropanecarbonylpyrrolidin-3-YL)methyl]-4-phenyl-4H-1,2,4-triazole
CID 110196049
cyclopropyl[4-(4-phenyl-4H-1,2,4-triazol-3-yl)piperidino]methanone
CID 53192639
2-Methoxy-1-[4-(4-phenyl-4H-1,2,4-triazol-3-YL)piperidin-1-YL]ethan-1-one
CID 53192646
1-(Oxolane-2-carbonyl)-4-(4-phenyl-4H-1,2,4-triazol-3-YL)piperidine
CID 53192647
2-(Methylamino)-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 53192653
1-(cyclohex-3-en-1-ylcarbonyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
CID 70707975
cyclopentyl(4-((4-phenyl-4H-1,2,4-triazol-3-yl)methyl)piperazin-1-yl)methanone
CID 71791959
3-[(4-Methyl-4H-1,2,4-triazol-3-YL)methyl]-N-phenylpiperidine-1-carboxamide
CID 110203886
1-{3-[(4-Phenyl-4H-1,2,4-triazol-3-YL)methyl]piperidin-1-YL}propan-1-one
CID 110203892
N-Ethyl-4-oxo-N-phenyl-4-{3-[(4-phenyl-4H-1,2,4-triazol-3-YL)methyl]piperidin-1-YL}butanamide
CID 124053365

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (CID 122638155) is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is CC(O)(C(=O)N1CCC(c2nncn2-c2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is FIJIDDHRZKUBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-16(26,17(18,19)20)15(25)23-9-7-12(8-10-23)14-22-21-11-24(14)13-5-3-2-4-6-13/h2-6,11-12,26H,7-10H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 368.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 122638155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).