(3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol

C15H17F3N4O2 — CID 129486305

IUPAC(3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol
SMILESO[C@@]1(c2cn[nH]n2)CCN(Cc2cccc(OCC(F)(F)F)c2)C1
InChIInChI=1S/C15H17F3N4O2/c16-15(17,18)10-24-12-3-1-2-11(6-12)8-22-5-4-14(23,9-22)13-7-19-21-20-13/h1-3,6-7,23H,4-5,8-10H2,(H,19,20,21)/t14-/m0/s1
InChIKeyZKIWGIXMXACSEU-AWEZNQCLSA-N
MW342.32 g/mol
LogP1.84
Rot. Bonds5

About (3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol

(3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 129486305) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is (3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol
PubChem CID129486305
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name(3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol
SMILESO[C@@]1(c2cn[nH]n2)CCN(Cc2cccc(OCC(F)(F)F)c2)C1
InChIInChI=1S/C15H17F3N4O2/c16-15(17,18)10-24-12-3-1-2-11(6-12)8-22-5-4-14(23,9-22)13-7-19-21-20-13/h1-3,6-7,23H,4-5,8-10H2,(H,19,20,21)/t14-/m0/s1
InChIKeyZKIWGIXMXACSEU-AWEZNQCLSA-N
XLogP1.84
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol (CID 129486305) is (3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol is O[C@@]1(c2cn[nH]n2)CCN(Cc2cccc(OCC(F)(F)F)c2)C1.
What is the InChIKey of (3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is ZKIWGIXMXACSEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c16-15(17,18)10-24-12-3-1-2-11(6-12)8-22-5-4-14(23,9-22)13-7-19-21-20-13/h1-3,6-7,23H,4-5,8-10H2,(H,19,20,21)/t14-/m0/s1.
What are the key properties of (3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol?
(3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 342.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2H-triazol-4-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129486305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).