1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol

C26H28F3N7O3 — CID 46206298

About 1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol

1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol (PubChem CID 46206298) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol
• PubChem CID: 46206298
• Molecular Formula: C26H28F3N7O3
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.22
• IUPAC Name: 1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol
• SMILES: Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCC2(O)CCN(C)CC2)nc1
• InChI: InChI=1S/C26H28F3N7O3/c1-17-13-21(24-32-23(34-39-24)19-4-6-20(7-5-19)38-26(27,28)29)33-36(17)15-18-3-8-22(30-14-18)31-16-25(37)9-11-35(2)12-10-25/h3-8,13-14,37H,9-12,15-16H2,1-2H3,(H,30,31)
• InChIKey: XJWLBZZPZMPZEL-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 114.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol?

The IUPAC name of 1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol (CID 46206298) is 1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol.

What is the SMILES notation for 1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol?

The canonical SMILES for 1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCC2(O)CCN(C)CC2)nc1.

What is the InChIKey of 1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol?

The InChIKey is XJWLBZZPZMPZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-17-13-21(24-32-23(34-39-24)19-4-6-20(7-5-19)38-26(27,28)29)33-36(17)15-18-3-8-22(30-14-18)31-16-25(37)9-11-35(2)12-10-25/h3-8,13-14,37H,9-12,15-16H2,1-2H3,(H,30,31).

What are the key properties of 1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol?

1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol has a molecular weight of 543.55 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]methyl]piperidin-4-ol is sourced from PubChem (CID 46206298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).