(2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C17H21F3N4O2 — CID 168826966

IUPAC(2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CCO)nn2)N1
InChIInChI=1S/C17H21F3N4O2/c1-11-8-16(26,12-2-4-13(5-3-12)17(18,19)20)9-14(21-11)15-10-24(6-7-25)23-22-15/h2-5,10-11,14,21,25-26H,6-9H2,1H3/t11-,14-,16?/m0/s1
InChIKeyZTQJSVZZQDYEBJ-XPFLZZBLSA-N
MW370.38 g/mol
LogP1.99
Rot. Bonds4

About (2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

(2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826966) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is (2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826966
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name(2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CCO)nn2)N1
InChIInChI=1S/C17H21F3N4O2/c1-11-8-16(26,12-2-4-13(5-3-12)17(18,19)20)9-14(21-11)15-10-24(6-7-25)23-22-15/h2-5,10-11,14,21,25-26H,6-9H2,1H3/t11-,14-,16?/m0/s1
InChIKeyZTQJSVZZQDYEBJ-XPFLZZBLSA-N
XLogP1.99
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826966) is (2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(CCO)nn2)N1.
What is the InChIKey of (2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is ZTQJSVZZQDYEBJ-XPFLZZBLSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-11-8-16(26,12-2-4-13(5-3-12)17(18,19)20)9-14(21-11)15-10-24(6-7-25)23-22-15/h2-5,10-11,14,21,25-26H,6-9H2,1H3/t11-,14-,16?/m0/s1.
What are the key properties of (2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 370.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).