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

C24H23F6N3O2 — CID 131981134

IUPAC5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(CCCCOc2ccc(-c3noc(C4CCCN4)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C24H23F6N3O2/c25-23(26,27)17-9-6-15(7-10-17)4-1-2-13-34-20-11-8-16(14-18(20)24(28,29)30)21-32-22(35-33-21)19-5-3-12-31-19/h6-11,14,19,31H,1-5,12-13H2
InChIKeyFFBBUDZQLOOBAR-UHFFFAOYSA-N
MW499.46 g/mol
LogP6.60
Rot. Bonds8

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

5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 131981134) has the molecular formula C24H23F6N3O2 and a molecular weight of 499.46 g/mol. Its IUPAC name is 5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole
PubChem CID131981134
Molecular FormulaC24H23F6N3O2
Molecular Weight499.46 g/mol
Exact Mass499.17
IUPAC Name5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(CCCCOc2ccc(-c3noc(C4CCCN4)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C24H23F6N3O2/c25-23(26,27)17-9-6-15(7-10-17)4-1-2-13-34-20-11-8-16(14-18(20)24(28,29)30)21-32-22(35-33-21)19-5-3-12-31-19/h6-11,14,19,31H,1-5,12-13H2
InChIKeyFFBBUDZQLOOBAR-UHFFFAOYSA-N
XLogP6.60
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole (CID 131981134) is 5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(CCCCOc2ccc(-c3noc(C4CCCN4)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is FFBBUDZQLOOBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O2/c25-23(26,27)17-9-6-15(7-10-17)4-1-2-13-34-20-11-8-16(14-18(20)24(28,29)30)21-32-22(35-33-21)19-5-3-12-31-19/h6-11,14,19,31H,1-5,12-13H2.
What are the key properties of 5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole?
5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 499.46 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 131981134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).