5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole

C28H26FN7O — CID 59604131

IUPAC5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
SMILESCC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
InChIInChI=1S/C28H26FN7O/c1-19-12-16-35(17-13-19)18-20-6-8-22(9-7-20)27-31-28(37-33-27)25-26(21-10-14-30-15-11-21)36(34-32-25)24-5-3-2-4-23(24)29/h2-11,14-15,19H,12-13,16-18H2,1H3
InChIKeyURAVHAYTIIKPPH-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.42
Rot. Bonds6

About 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole

5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole (PubChem CID 59604131) has the molecular formula C28H26FN7O and a molecular weight of 495.56 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
PubChem CID59604131
Molecular FormulaC28H26FN7O
Molecular Weight495.56 g/mol
Exact Mass495.22
IUPAC Name5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
SMILESCC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
InChIInChI=1S/C28H26FN7O/c1-19-12-16-35(17-13-19)18-20-6-8-22(9-7-20)27-31-28(37-33-27)25-26(21-10-14-30-15-11-21)36(34-32-25)24-5-3-2-4-23(24)29/h2-11,14-15,19H,12-13,16-18H2,1H3
InChIKeyURAVHAYTIIKPPH-UHFFFAOYSA-N
XLogP5.42
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole (CID 59604131) is 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole is CC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1.
What is the InChIKey of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is URAVHAYTIIKPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O/c1-19-12-16-35(17-13-19)18-20-6-8-22(9-7-20)27-31-28(37-33-27)25-26(21-10-14-30-15-11-21)36(34-32-25)24-5-3-2-4-23(24)29/h2-11,14-15,19H,12-13,16-18H2,1H3.
What are the key properties of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 495.56 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 59604131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).