[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

C28H28FN7O2 — CID 135245980

About [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

[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 (PubChem CID 135245980) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 135245980
• Molecular Formula: C28H28FN7O2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.23
• IUPAC Name: [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
• SMILES: OCC1CCCN(Cc2ccc(-c3noc(C4=C(c5ccncc5)N(c5ccccc5F)NN4)n3)cc2)C1
• InChI: InChI=1S/C28H28FN7O2/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/h1-2,5-14,20,32,34,37H,3-4,15-18H2
• InChIKey: QPFIMTCRNRYVSF-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 102.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is OCC1CCCN(Cc2ccc(-c3noc(C4=C(c5ccncc5)N(c5ccccc5F)NN4)n3)cc2)C1.

What is the InChIKey of [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?

The InChIKey is QPFIMTCRNRYVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/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/h1-2,5-14,20,32,34,37H,3-4,15-18H2.

What are the key properties of [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?

[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 has a molecular weight of 513.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 135245980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).