N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide

C29H29FN8O2 — CID 135245989

About N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide

N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 135245989) has the molecular formula C29H29FN8O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide
• PubChem CID: 135245989
• Molecular Formula: C29H29FN8O2
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide
• SMILES: CC(=O)NC1CCN(Cc2ccc(-c3noc(C4=C(c5ccncc5)N(c5ccccc5F)NN4)n3)cc2)CC1
• InChI: InChI=1S/C29H29FN8O2/c1-19(39)32-23-12-16-37(17-13-23)18-20-6-8-22(9-7-20)28-33-29(40-35-28)26-27(21-10-14-31-15-11-21)38(36-34-26)25-5-3-2-4-24(25)30/h2-11,14-15,23,34,36H,12-13,16-18H2,1H3,(H,32,39)
• InChIKey: IQJPTNDEZGIPHB-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide?

The IUPAC name of N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide (CID 135245989) is N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide?

The canonical SMILES for N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(Cc2ccc(-c3noc(C4=C(c5ccncc5)N(c5ccccc5F)NN4)n3)cc2)CC1.

What is the InChIKey of N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide?

The InChIKey is IQJPTNDEZGIPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O2/c1-19(39)32-23-12-16-37(17-13-23)18-20-6-8-22(9-7-20)28-33-29(40-35-28)26-27(21-10-14-31-15-11-21)38(36-34-26)25-5-3-2-4-24(25)30/h2-11,14-15,23,34,36H,12-13,16-18H2,1H3,(H,32,39).

What are the key properties of N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide?

N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 540.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 135245989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).