4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole

C19H23F3N4O2 — CID 166100572

IUPAC4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole
SMILESFC(F)(F)c1ccc(CO[C@@H]2CNC[C@H]2n2cc(C3CCOCC3)nn2)cc1
InChIInChI=1S/C19H23F3N4O2/c20-19(21,22)15-3-1-13(2-4-15)12-28-18-10-23-9-17(18)26-11-16(24-25-26)14-5-7-27-8-6-14/h1-4,11,14,17-18,23H,5-10,12H2/t17-,18-/m1/s1
InChIKeyIBAQTVAYWDPIBQ-QZTJIDSGSA-N
MW396.41 g/mol
LogP2.92
Rot. Bonds5

About 4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole

4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole (PubChem CID 166100572) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole
PubChem CID166100572
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole
SMILESFC(F)(F)c1ccc(CO[C@@H]2CNC[C@H]2n2cc(C3CCOCC3)nn2)cc1
InChIInChI=1S/C19H23F3N4O2/c20-19(21,22)15-3-1-13(2-4-15)12-28-18-10-23-9-17(18)26-11-16(24-25-26)14-5-7-27-8-6-14/h1-4,11,14,17-18,23H,5-10,12H2/t17-,18-/m1/s1
InChIKeyIBAQTVAYWDPIBQ-QZTJIDSGSA-N
XLogP2.92
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole?
The IUPAC name of 4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole (CID 166100572) is 4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole.
What is the SMILES notation for 4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole?
The canonical SMILES for 4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole is FC(F)(F)c1ccc(CO[C@@H]2CNC[C@H]2n2cc(C3CCOCC3)nn2)cc1.
What is the InChIKey of 4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole?
The InChIKey is IBAQTVAYWDPIBQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c20-19(21,22)15-3-1-13(2-4-15)12-28-18-10-23-9-17(18)26-11-16(24-25-26)14-5-7-27-8-6-14/h1-4,11,14,17-18,23H,5-10,12H2/t17-,18-/m1/s1.
What are the key properties of 4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole?
4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole has a molecular weight of 396.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)-1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole is sourced from PubChem (CID 166100572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).