1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol

C27H24FN7O2 — CID 59604111

IUPAC1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
InChIInChI=1S/C27H24FN7O2/c28-22-3-1-2-4-23(22)35-25(19-9-13-29-14-10-19)24(31-33-35)27-30-26(32-37-27)20-7-5-18(6-8-20)17-34-15-11-21(36)12-16-34/h1-10,13-14,21,36H,11-12,15-17H2
InChIKeySLEOHKQIRIAJFG-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.14
Rot. Bonds6

About 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol

1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol (PubChem CID 59604111) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol
PubChem CID59604111
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
InChIInChI=1S/C27H24FN7O2/c28-22-3-1-2-4-23(22)35-25(19-9-13-29-14-10-19)24(31-33-35)27-30-26(32-37-27)20-7-5-18(6-8-20)17-34-15-11-21(36)12-16-34/h1-10,13-14,21,36H,11-12,15-17H2
InChIKeySLEOHKQIRIAJFG-UHFFFAOYSA-N
XLogP4.14
TPSA105.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol (CID 59604111) is 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol is OC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1.
What is the InChIKey of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol?
The InChIKey is SLEOHKQIRIAJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c28-22-3-1-2-4-23(22)35-25(19-9-13-29-14-10-19)24(31-33-35)27-30-26(32-37-27)20-7-5-18(6-8-20)17-34-15-11-21(36)12-16-34/h1-10,13-14,21,36H,11-12,15-17H2.
What are the key properties of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol?
1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol has a molecular weight of 497.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 59604111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).