5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole

C23H25F4N5O — CID 25050824

IUPAC5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
SMILESCC(CF)c1nc(C23CCC(c4nnc(-c5ccccc5C(F)(F)F)n4C)(CC2)CC3)no1
InChIInChI=1S/C23H25F4N5O/c1-14(13-24)18-28-19(31-33-18)21-7-10-22(11-8-21,12-9-21)20-30-29-17(32(20)2)15-5-3-4-6-16(15)23(25,26)27/h3-6,14H,7-13H2,1-2H3
InChIKeySZKDHHYHIGVFHA-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.50
Rot. Bonds5

About 5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole

5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole (PubChem CID 25050824) has the molecular formula C23H25F4N5O and a molecular weight of 463.48 g/mol. Its IUPAC name is 5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
PubChem CID25050824
Molecular FormulaC23H25F4N5O
Molecular Weight463.48 g/mol
Exact Mass463.20
IUPAC Name5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
SMILESCC(CF)c1nc(C23CCC(c4nnc(-c5ccccc5C(F)(F)F)n4C)(CC2)CC3)no1
InChIInChI=1S/C23H25F4N5O/c1-14(13-24)18-28-19(31-33-18)21-7-10-22(11-8-21,12-9-21)20-30-29-17(32(20)2)15-5-3-4-6-16(15)23(25,26)27/h3-6,14H,7-13H2,1-2H3
InChIKeySZKDHHYHIGVFHA-UHFFFAOYSA-N
XLogP5.50
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole
CID 24742861
3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole
CID 24742778
5-(1,1-difluoroethyl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)-4,5-ditritiophenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
CID 71655024
2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole
CID 143517261
4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide
CID 20755040
4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59255569
2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid
CID 68556828
6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine
CID 143445904
(2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid
CID 44622449
1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
CID 44610625
4-methyl-3-[4-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 162580314
(2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 70235678

Frequently Asked Questions

What is the IUPAC name of 5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole (CID 25050824) is 5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole is CC(CF)c1nc(C23CCC(c4nnc(-c5ccccc5C(F)(F)F)n4C)(CC2)CC3)no1.
What is the InChIKey of 5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole?
The InChIKey is SZKDHHYHIGVFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O/c1-14(13-24)18-28-19(31-33-18)21-7-10-22(11-8-21,12-9-21)20-30-29-17(32(20)2)15-5-3-4-6-16(15)23(25,26)27/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole?
5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole has a molecular weight of 463.48 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25050824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).