2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol

C32H31F3N8O2 — CID 127040577

About 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol

2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol (PubChem CID 127040577) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol
• PubChem CID: 127040577
• Molecular Formula: C32H31F3N8O2
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.25
• IUPAC Name: 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol
• SMILES: Cc1ccc(-c2nnc(-c3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C32H31F3N8O2/c1-21-4-5-23(18-28(21)39-31-37-10-8-27(38-31)24-3-2-9-36-19-24)30-41-40-29(45-30)22-6-7-25(26(17-22)32(33,34)35)20-43-13-11-42(12-14-43)15-16-44/h2-10,17-19,44H,11-16,20H2,1H3,(H,37,38,39)
• InChIKey: XDZINFGUALGAPM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 116.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol (CID 127040577) is 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol is Cc1ccc(-c2nnc(-c3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol?

The InChIKey is XDZINFGUALGAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c1-21-4-5-23(18-28(21)39-31-37-10-8-27(38-31)24-3-2-9-36-19-24)30-41-40-29(45-30)22-6-7-25(26(17-22)32(33,34)35)20-43-13-11-42(12-14-43)15-16-44/h2-10,17-19,44H,11-16,20H2,1H3,(H,37,38,39).

What are the key properties of 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol?

2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 616.65 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 127040577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).