[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone

C19H23F3N4O2S — CID 121313970

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C19H23F3N4O2S/c1-12-8-9-13(26-23-10-16(24-26)18(2,3)28)11-25(12)17(27)14-6-4-5-7-15(14)29-19(20,21)22/h4-7,10,12-13,28H,8-9,11H2,1-3H3/t12-,13-/m1/s1
InChIKeyGMAADJYGYZXUKG-CHWSQXEVSA-N
MW428.48 g/mol
LogP3.98
Rot. Bonds4

About [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone (PubChem CID 121313970) has the molecular formula C19H23F3N4O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
PubChem CID121313970
Molecular FormulaC19H23F3N4O2S
Molecular Weight428.48 g/mol
Exact Mass428.15
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C19H23F3N4O2S/c1-12-8-9-13(26-23-10-16(24-26)18(2,3)28)11-25(12)17(27)14-6-4-5-7-15(14)29-19(20,21)22/h4-7,10,12-13,28H,8-9,11H2,1-3H3/t12-,13-/m1/s1
InChIKeyGMAADJYGYZXUKG-CHWSQXEVSA-N
XLogP3.98
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.98
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)-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
[3-[4-(2-Hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 145074252

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone (CID 121313970) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone is C[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1ccccc1SC(F)(F)F.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The InChIKey is GMAADJYGYZXUKG-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H23F3N4O2S/c1-12-8-9-13(26-23-10-16(24-26)18(2,3)28)11-25(12)17(27)14-6-4-5-7-15(14)29-19(20,21)22/h4-7,10,12-13,28H,8-9,11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone has a molecular weight of 428.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 121313970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).