5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole

C18H21F4N3O — CID 134707810

IUPAC5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CCN(Cc3cccc(F)c3C(F)(F)F)CC2)n1
InChIInChI=1S/C18H21F4N3O/c1-11(2)16-23-17(26-24-16)12-6-8-25(9-7-12)10-13-4-3-5-14(19)15(13)18(20,21)22/h3-5,11-12H,6-10H2,1-2H3
InChIKeyXXBPBJMHAYHAKH-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.73
Rot. Bonds4

About 5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 134707810) has the molecular formula C18H21F4N3O and a molecular weight of 371.38 g/mol. Its IUPAC name is 5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID134707810
Molecular FormulaC18H21F4N3O
Molecular Weight371.38 g/mol
Exact Mass371.16
IUPAC Name5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CCN(Cc3cccc(F)c3C(F)(F)F)CC2)n1
InChIInChI=1S/C18H21F4N3O/c1-11(2)16-23-17(26-24-16)12-6-8-25(9-7-12)10-13-4-3-5-14(19)15(13)18(20,21)22/h3-5,11-12H,6-10H2,1-2H3
InChIKeyXXBPBJMHAYHAKH-UHFFFAOYSA-N
XLogP4.73
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 134707810) is 5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(C2CCN(Cc3cccc(F)c3C(F)(F)F)CC2)n1.
What is the InChIKey of 5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is XXBPBJMHAYHAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N3O/c1-11(2)16-23-17(26-24-16)12-6-8-25(9-7-12)10-13-4-3-5-14(19)15(13)18(20,21)22/h3-5,11-12H,6-10H2,1-2H3.
What are the key properties of 5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 371.38 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 134707810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).