(3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol

C17H21F3N4O2 — CID 97444774

IUPAC(3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol
SMILESO[C@H]1CCCN(Cc2nc(COc3ccccc3)nn2CC(F)(F)F)C1
InChIInChI=1S/C17H21F3N4O2/c18-17(19,20)12-24-16(10-23-8-4-5-13(25)9-23)21-15(22-24)11-26-14-6-2-1-3-7-14/h1-3,6-7,13,25H,4-5,8-12H2/t13-/m0/s1
InChIKeyYWLXKPHOIALQSO-ZDUSSCGKSA-N
MW370.38 g/mol
LogP2.38
Rot. Bonds6

About (3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol

(3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol (PubChem CID 97444774) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is (3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol
PubChem CID97444774
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name(3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol
SMILESO[C@H]1CCCN(Cc2nc(COc3ccccc3)nn2CC(F)(F)F)C1
InChIInChI=1S/C17H21F3N4O2/c18-17(19,20)12-24-16(10-23-8-4-5-13(25)9-23)21-15(22-24)11-26-14-6-2-1-3-7-14/h1-3,6-7,13,25H,4-5,8-12H2/t13-/m0/s1
InChIKeyYWLXKPHOIALQSO-ZDUSSCGKSA-N
XLogP2.38
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol (CID 97444774) is (3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol is O[C@H]1CCCN(Cc2nc(COc3ccccc3)nn2CC(F)(F)F)C1.
What is the InChIKey of (3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol?
The InChIKey is YWLXKPHOIALQSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c18-17(19,20)12-24-16(10-23-8-4-5-13(25)9-23)21-15(22-24)11-26-14-6-2-1-3-7-14/h1-3,6-7,13,25H,4-5,8-12H2/t13-/m0/s1.
What are the key properties of (3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol?
(3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol has a molecular weight of 370.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 97444774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).