3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole

C20H26F3N3O — CID 166763490

IUPAC3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(C2=NC(C3CCCN3)ON2)ccc1CCC1CCCC1
InChIInChI=1S/C20H26F3N3O/c21-20(22,23)16-12-15(10-9-14(16)8-7-13-4-1-2-5-13)18-25-19(27-26-18)17-6-3-11-24-17/h9-10,12-13,17,19,24H,1-8,11H2,(H,25,26)
InChIKeyNXDOPCLOXMPBFW-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.19
Rot. Bonds5

About 3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole

3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole (PubChem CID 166763490) has the molecular formula C20H26F3N3O and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole
PubChem CID166763490
Molecular FormulaC20H26F3N3O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(C2=NC(C3CCCN3)ON2)ccc1CCC1CCCC1
InChIInChI=1S/C20H26F3N3O/c21-20(22,23)16-12-15(10-9-14(16)8-7-13-4-1-2-5-13)18-25-19(27-26-18)17-6-3-11-24-17/h9-10,12-13,17,19,24H,1-8,11H2,(H,25,26)
InChIKeyNXDOPCLOXMPBFW-UHFFFAOYSA-N
XLogP4.19
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole (CID 166763490) is 3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole is FC(F)(F)c1cc(C2=NC(C3CCCN3)ON2)ccc1CCC1CCCC1.
What is the InChIKey of 3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole?
The InChIKey is NXDOPCLOXMPBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O/c21-20(22,23)16-12-15(10-9-14(16)8-7-13-4-1-2-5-13)18-25-19(27-26-18)17-6-3-11-24-17/h9-10,12-13,17,19,24H,1-8,11H2,(H,25,26).
What are the key properties of 3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole?
3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole has a molecular weight of 381.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole is sourced from PubChem (CID 166763490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).