3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C17H18F4N4O2 — CID 118166820

IUPAC3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(O)(C(=O)N1CCC(c2nncn2-c2ccc(F)cc2)CC1)C(F)(F)F
InChIInChI=1S/C17H18F4N4O2/c1-16(27,17(19,20)21)15(26)24-8-6-11(7-9-24)14-23-22-10-25(14)13-4-2-12(18)3-5-13/h2-5,10-11,27H,6-9H2,1H3
InChIKeyXECSMNQNLIOLNZ-UHFFFAOYSA-N
MW386.35 g/mol
LogP2.43
Rot. Bonds3

About 3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one

3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 118166820) has the molecular formula C17H18F4N4O2 and a molecular weight of 386.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID118166820
Molecular FormulaC17H18F4N4O2
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC Name3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(O)(C(=O)N1CCC(c2nncn2-c2ccc(F)cc2)CC1)C(F)(F)F
InChIInChI=1S/C17H18F4N4O2/c1-16(27,17(19,20)21)15(26)24-8-6-11(7-9-24)14-23-22-10-25(14)13-4-2-12(18)3-5-13/h2-5,10-11,27H,6-9H2,1H3
InChIKeyXECSMNQNLIOLNZ-UHFFFAOYSA-N
XLogP2.43
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
1-acetyl-4-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}piperidine
CID 72907636
4-(4-{[4-(Cyclopropylmethyl)-4H-1,2,4-triazol-3-YL]methyl}piperidin-1-YL)-N-ethyl-4-oxo-N-phenylbutanamide
CID 124061391
(2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one
CID 118166817
(2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118166822
(2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118166858
(2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118166894

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 118166820) is 3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(O)(C(=O)N1CCC(c2nncn2-c2ccc(F)cc2)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is XECSMNQNLIOLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O2/c1-16(27,17(19,20)21)15(26)24-8-6-11(7-9-24)14-23-22-10-25(14)13-4-2-12(18)3-5-13/h2-5,10-11,27H,6-9H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 386.35 g/mol, XLogP of 2.43, 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-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 118166820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).