(2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol

C18H23F3N4O3 — CID 168826612

IUPAC(2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(C[C@@H](O)CO)nn2)N1
InChIInChI=1S/C18H23F3N4O3/c1-11-6-17(28,12-2-4-13(5-3-12)18(19,20)21)7-15(22-11)16-9-25(24-23-16)8-14(27)10-26/h2-5,9,11,14-15,22,26-28H,6-8,10H2,1H3/t11-,14+,15-,17?/m0/s1
InChIKeyLGYPQQUKNSDQIK-LCDDTFESSA-N
MW400.40 g/mol
LogP1.35
Rot. Bonds5

About (2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol

(2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol (PubChem CID 168826612) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is (2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol
PubChem CID168826612
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name(2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(C[C@@H](O)CO)nn2)N1
InChIInChI=1S/C18H23F3N4O3/c1-11-6-17(28,12-2-4-13(5-3-12)18(19,20)21)7-15(22-11)16-9-25(24-23-16)8-14(27)10-26/h2-5,9,11,14-15,22,26-28H,6-8,10H2,1H3/t11-,14+,15-,17?/m0/s1
InChIKeyLGYPQQUKNSDQIK-LCDDTFESSA-N
XLogP1.35
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826966
(2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826735
(2S,6S)-2-methyl-6-(1,2-oxazol-3-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826686
methyl 2-[4-[(2S,6R)-6-ethynyl-4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]acetate
CID 168912878
(2S,6S)-2-methyl-4-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-4-ol
CID 168826647
(2S,6S)-2-methyl-6-(3-methyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826693
2-methyl-6-(2-methyl-1H-imidazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826757
(2S,6S)-2-methyl-6-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826833
(2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826702
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine-4-sulfonamide
CID 168826756
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 168826963
(2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
CID 170108176

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol (CID 168826612) is (2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol is C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(C[C@@H](O)CO)nn2)N1.
What is the InChIKey of (2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol?
The InChIKey is LGYPQQUKNSDQIK-LCDDTFESSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-11-6-17(28,12-2-4-13(5-3-12)18(19,20)21)7-15(22-11)16-9-25(24-23-16)8-14(27)10-26/h2-5,9,11,14-15,22,26-28H,6-8,10H2,1H3/t11-,14+,15-,17?/m0/s1.
What are the key properties of (2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol has a molecular weight of 400.40 g/mol, XLogP of 1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 168826612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).