5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole

C25H30F3N3O — CID 166763499

IUPAC5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
SMILESCCCc1ccc(CCc2ccc(C3=NC(C4CCCN4C)ON3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H30F3N3O/c1-3-5-17-7-9-18(10-8-17)11-12-19-13-14-20(16-21(19)25(26,27)28)23-29-24(32-30-23)22-6-4-15-31(22)2/h7-10,13-14,16,22,24H,3-6,11-12,15H2,1-2H3,(H,29,30)
InChIKeyHLGOTCNGPDQBFQ-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.14
Rot. Bonds7

About 5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole

5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole (PubChem CID 166763499) has the molecular formula C25H30F3N3O and a molecular weight of 445.53 g/mol. Its IUPAC name is 5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
PubChem CID166763499
Molecular FormulaC25H30F3N3O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
SMILESCCCc1ccc(CCc2ccc(C3=NC(C4CCCN4C)ON3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H30F3N3O/c1-3-5-17-7-9-18(10-8-17)11-12-19-13-14-20(16-21(19)25(26,27)28)23-29-24(32-30-23)22-6-4-15-31(22)2/h7-10,13-14,16,22,24H,3-6,11-12,15H2,1-2H3,(H,29,30)
InChIKeyHLGOTCNGPDQBFQ-UHFFFAOYSA-N
XLogP5.14
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole?
The IUPAC name of 5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole (CID 166763499) is 5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole is CCCc1ccc(CCc2ccc(C3=NC(C4CCCN4C)ON3)cc2C(F)(F)F)cc1.
What is the InChIKey of 5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole?
The InChIKey is HLGOTCNGPDQBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O/c1-3-5-17-7-9-18(10-8-17)11-12-19-13-14-20(16-21(19)25(26,27)28)23-29-24(32-30-23)22-6-4-15-31(22)2/h7-10,13-14,16,22,24H,3-6,11-12,15H2,1-2H3,(H,29,30).
What are the key properties of 5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole?
5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole has a molecular weight of 445.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole is sourced from PubChem (CID 166763499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).