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

C22H22F5N5O — CID 71655024

IUPAC5-(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
SMILES[3H]c1cc(-c2nnc(C34CCC(c5noc(C(C)(F)F)n5)(CC3)CC4)n2C)c(C(F)(F)F)cc1[3H]
InChIInChI=1S/C22H22F5N5O/c1-19(23,24)18-28-16(31-33-18)20-7-10-21(11-8-20,12-9-20)17-30-29-15(32(17)2)13-5-3-4-6-14(13)22(25,26)27/h3-6H,7-12H2,1-2H3/i3T,4T
InChIKeyAHAIJYTWSYJSSZ-PZFLKRBQSA-N
MW471.46 g/mol
LogP5.54
Rot. Bonds4

About 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

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 (PubChem CID 71655024) has the molecular formula C22H22F5N5O and a molecular weight of 471.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID71655024
Molecular FormulaC22H22F5N5O
Molecular Weight471.46 g/mol
Exact Mass471.19
IUPAC Name5-(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
SMILES[3H]c1cc(-c2nnc(C34CCC(c5noc(C(C)(F)F)n5)(CC3)CC4)n2C)c(C(F)(F)F)cc1[3H]
InChIInChI=1S/C22H22F5N5O/c1-19(23,24)18-28-16(31-33-18)20-7-10-21(11-8-20,12-9-20)17-30-29-15(32(17)2)13-5-3-4-6-14(13)22(25,26)27/h3-6H,7-12H2,1-2H3/i3T,4T
InChIKeyAHAIJYTWSYJSSZ-PZFLKRBQSA-N
XLogP5.54
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [3H]c1cc(-c2nnc(C34CCC(c5noc(C(C)(F)F)n5)(CC3)CC4)n2C)c(C(F)(F)F)cc1[3H].
What is the InChIKey of 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?
The InChIKey is AHAIJYTWSYJSSZ-PZFLKRBQSA-N. The full InChI is InChI=1S/C22H22F5N5O/c1-19(23,24)18-28-16(31-33-18)20-7-10-21(11-8-20,12-9-20)17-30-29-15(32(17)2)13-5-3-4-6-14(13)22(25,26)27/h3-6H,7-12H2,1-2H3/i3T,4T.
What are the key properties of 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?
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 has a molecular weight of 471.46 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71655024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).