2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole

C24H22F2N6O — CID 169024277

IUPAC2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4cccc5c4CN(C4CCC4)C5)nn3)cc2)o1
InChIInChI=1S/C24H22F2N6O/c25-22(26)24-29-28-23(33-24)16-9-7-15(8-10-16)11-32-14-21(27-30-32)19-6-1-3-17-12-31(13-20(17)19)18-4-2-5-18/h1,3,6-10,14,18,22H,2,4-5,11-13H2
InChIKeyJZCADGXYZQAKFW-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.85
Rot. Bonds6

About 2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole

2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 169024277) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
PubChem CID169024277
Molecular FormulaC24H22F2N6O
Molecular Weight448.48 g/mol
Exact Mass448.18
IUPAC Name2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4cccc5c4CN(C4CCC4)C5)nn3)cc2)o1
InChIInChI=1S/C24H22F2N6O/c25-22(26)24-29-28-23(33-24)16-9-7-15(8-10-16)11-32-14-21(27-30-32)19-6-1-3-17-12-31(13-20(17)19)18-4-2-5-18/h1,3,6-10,14,18,22H,2,4-5,11-13H2
InChIKeyJZCADGXYZQAKFW-UHFFFAOYSA-N
XLogP4.85
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(difluoromethyl)-5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 155712024
2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443337
2-(difluoromethyl)-5-[4-[[4-(3-fluorophenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722537
2-(difluoromethyl)-5-[4-[[4-(2-methoxy-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722629
2-(difluoromethyl)-5-[4-[(4-pyridin-4-yltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 162767605
4-[[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]morpholine
CID 162443136
2-(difluoromethyl)-5-[4-[[4-[3-[(1R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443660
6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
CID 162443315
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]formamide
CID 162443025
2-(difluoromethyl)-5-[5-[(4-phenyltriazol-1-yl)methyl]-2-pyridinyl]-1,3,4-oxadiazole
CID 162767602
2-(difluoromethyl)-5-[6-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443501
2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443579

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole (CID 169024277) is 2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole is FC(F)c1nnc(-c2ccc(Cn3cc(-c4cccc5c4CN(C4CCC4)C5)nn3)cc2)o1.
What is the InChIKey of 2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The InChIKey is JZCADGXYZQAKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O/c25-22(26)24-29-28-23(33-24)16-9-7-15(8-10-16)11-32-14-21(27-30-32)19-6-1-3-17-12-31(13-20(17)19)18-4-2-5-18/h1,3,6-10,14,18,22H,2,4-5,11-13H2.
What are the key properties of 2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 448.48 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-cyclobutyl-1,3-dihydroisoindol-4-yl)triazol-1-yl]methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 169024277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).