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

C28H26FN7O2 — CID 59604097

IUPAC[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-3-yl]methanol
SMILESOCC1CCCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1
InChIInChI=1S/C28H26FN7O2/c29-23-5-1-2-6-24(23)36-26(21-11-13-30-14-12-21)25(32-34-36)28-31-27(33-38-28)22-9-7-19(8-10-22)16-35-15-3-4-20(17-35)18-37/h1-2,5-14,20,37H,3-4,15-18H2
InChIKeyJUXGNXXHRBTWNZ-UHFFFAOYSA-N
MW511.56 g/mol
LogP4.39
Rot. Bonds7

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

[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-3-yl]methanol (PubChem CID 59604097) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 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-3-yl]methanol.

Molecular Properties

Compound Name[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-3-yl]methanol
PubChem CID59604097
Molecular FormulaC28H26FN7O2
Molecular Weight511.56 g/mol
Exact Mass511.21
IUPAC Name[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-3-yl]methanol
SMILESOCC1CCCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1
InChIInChI=1S/C28H26FN7O2/c29-23-5-1-2-6-24(23)36-26(21-11-13-30-14-12-21)25(32-34-36)28-31-27(33-38-28)22-9-7-19(8-10-22)16-35-15-3-4-20(17-35)18-37/h1-2,5-14,20,37H,3-4,15-18H2
InChIKeyJUXGNXXHRBTWNZ-UHFFFAOYSA-N
XLogP4.39
TPSA105.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-3-yl]methanol 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-[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
5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 59604058
5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 59604110
5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-piperidin-4-yl-1,2,4-oxadiazole
CID 59604217
3-cyclopenta-1,4-dien-1-yl-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole
CID 59604171
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
5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 59604138
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
1-[[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine
CID 94674503
5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 20937970

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-3-yl]methanol?
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-3-yl]methanol (CID 59604097) is [1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-3-yl]methanol.
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-3-yl]methanol?
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-3-yl]methanol is OCC1CCCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1.
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-3-yl]methanol?
The InChIKey is JUXGNXXHRBTWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c29-23-5-1-2-6-24(23)36-26(21-11-13-30-14-12-21)25(32-34-36)28-31-27(33-38-28)22-9-7-19(8-10-22)16-35-15-3-4-20(17-35)18-37/h1-2,5-14,20,37H,3-4,15-18H2.
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-3-yl]methanol?
[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-3-yl]methanol has a molecular weight of 511.56 g/mol, XLogP of 4.39, 7 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-3-yl]methanol is sourced from PubChem (CID 59604097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).