[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone

C18H21F3N4O2S — CID 145074252

IUPAC[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
SMILESCC(C)(O)c1cnn(C2CCCN(C(=O)c3ccccc3SC(F)(F)F)C2)n1
InChIInChI=1S/C18H21F3N4O2S/c1-17(2,27)15-10-22-25(23-15)12-6-5-9-24(11-12)16(26)13-7-3-4-8-14(13)28-18(19,20)21/h3-4,7-8,10,12,27H,5-6,9,11H2,1-2H3
InChIKeyQARHHRXIQJTYKF-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.59
Rot. Bonds4

About [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone

[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone (PubChem CID 145074252) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
PubChem CID145074252
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
SMILESCC(C)(O)c1cnn(C2CCCN(C(=O)c3ccccc3SC(F)(F)F)C2)n1
InChIInChI=1S/C18H21F3N4O2S/c1-17(2,27)15-10-22-25(23-15)12-6-5-9-24(11-12)16(26)13-7-3-4-8-14(13)28-18(19,20)21/h3-4,7-8,10,12,27H,5-6,9,11H2,1-2H3
InChIKeyQARHHRXIQJTYKF-UHFFFAOYSA-N
XLogP3.59
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

((2R,5R)-5-(4-(2-Hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)(2-(2,2,2-trifluoroethyl)phenyl)methanone
CID 121313968
2-{2-[(3R,6R)-6-Methyl-1-({2-[(trifluoromethyl)sulfanyl]pheny} carbonyl)piperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121313970
2-{2-[(3R,6R)-1-({2-[(1R)-2,2-difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314118
2-{2-[(3R,6R)-1-({2-[(1S)-2,2-difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314129
2-{1-[(3R,6R)-6-Methyl-1-({2-[(trifluoromethyl)sulfanyl]phenyl} carbonyl)piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314184
US10155750, Example 11
CID 121440229
(2-Cyclopropylphenyl)((2R,5R)-5-(4-(2-hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)methanone
CID 121305920
((2R,5R)-5-(4-(2-Hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)(2-isopropylphenyl)methanone
CID 121314120
[1,1''-Biphenyl]-2-yl((2R,5R)-5-(4-(2-hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)methanone
CID 121314134
((2R,5R)-5-(4-(2-Hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)(2-propylphenyl)methanone
CID 121314136
2-{1-[1-(2-fluorobenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
CID 46986559
[2-(2,2-Difluorocyclopropyl)phenyl]-[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]methanone
CID 145069873

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone (CID 145074252) is [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone is CC(C)(O)c1cnn(C2CCCN(C(=O)c3ccccc3SC(F)(F)F)C2)n1.
What is the InChIKey of [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The InChIKey is QARHHRXIQJTYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-17(2,27)15-10-22-25(23-15)12-6-5-9-24(11-12)16(26)13-7-3-4-8-14(13)28-18(19,20)21/h3-4,7-8,10,12,27H,5-6,9,11H2,1-2H3.
What are the key properties of [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone has a molecular weight of 414.45 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 145074252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).