3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole

C27H23F3N6O — CID 143824097

IUPAC3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole
SMILESFc1ccccc1-n1[nH]c(-c2nc(-c3ccc(CN4CCC(F)(F)CC4)cc3)no2)c1-c1ccncc1
InChIInChI=1S/C27H23F3N6O/c28-21-3-1-2-4-22(21)36-24(19-9-13-31-14-10-19)23(33-36)26-32-25(34-37-26)20-7-5-18(6-8-20)17-35-15-11-27(29,30)12-16-35/h1-10,13-14,33H,11-12,15-17H2
InChIKeyVEGKLFLYVDCSRB-UHFFFAOYSA-N
MW504.52 g/mol
LogP5.95
Rot. Bonds6

About 3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole

3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole (PubChem CID 143824097) has the molecular formula C27H23F3N6O and a molecular weight of 504.52 g/mol. Its IUPAC name is 3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole
PubChem CID143824097
Molecular FormulaC27H23F3N6O
Molecular Weight504.52 g/mol
Exact Mass504.19
IUPAC Name3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole
SMILESFc1ccccc1-n1[nH]c(-c2nc(-c3ccc(CN4CCC(F)(F)CC4)cc3)no2)c1-c1ccncc1
InChIInChI=1S/C27H23F3N6O/c28-21-3-1-2-4-22(21)36-24(19-9-13-31-14-10-19)23(33-36)26-32-25(34-37-26)20-7-5-18(6-8-20)17-35-15-11-27(29,30)12-16-35/h1-10,13-14,33H,11-12,15-17H2
InChIKeyVEGKLFLYVDCSRB-UHFFFAOYSA-N
XLogP5.95
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole
CID 59604192
[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-3-yl]methanol
CID 59604097
5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 59604182
5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 59604058
[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-3-yl]methanol
CID 135245980
2-[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol
CID 59604068
3-(3-bromophenyl)-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole;3-(2,3-difluorophenyl)-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole;3-(2,6-difluorophenyl)-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole;3-(3,5-difluorophenyl)-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole;4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
CID 158269903
1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
CID 25123396
4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
CID 58243431
[4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450438
[4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450361
1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
CID 59604210

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole (CID 143824097) is 3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole is Fc1ccccc1-n1[nH]c(-c2nc(-c3ccc(CN4CCC(F)(F)CC4)cc3)no2)c1-c1ccncc1.
What is the InChIKey of 3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole?
The InChIKey is VEGKLFLYVDCSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O/c28-21-3-1-2-4-22(21)36-24(19-9-13-31-14-10-19)23(33-36)26-32-25(34-37-26)20-7-5-18(6-8-20)17-35-15-11-27(29,30)12-16-35/h1-10,13-14,33H,11-12,15-17H2.
What are the key properties of 3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole?
3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole has a molecular weight of 504.52 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 143824097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).