3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole

C32H34F3N3O5 — CID 164617694

About 3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole

3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole (PubChem CID 164617694) has the molecular formula C32H34F3N3O5 and a molecular weight of 597.63 g/mol. Its IUPAC name is 3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole
• PubChem CID: 164617694
• Molecular Formula: C32H34F3N3O5
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.25
• IUPAC Name: 3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole
• SMILES: COc1cc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C32H34F3N3O5/c1-39-29-16-23(17-30(40-2)31(29)41-3)21-42-27-10-6-24(7-11-27)28-18-26(36-43-28)20-38-14-12-37(13-15-38)19-22-4-8-25(9-5-22)32(33,34)35/h4-11,16-18H,12-15,19-21H2,1-3H3
• InChIKey: PBTYBMMXBAYUBC-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 69.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole?

The IUPAC name of 3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole (CID 164617694) is 3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole.

What is the SMILES notation for 3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole?

The canonical SMILES for 3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole is COc1cc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)cc(OC)c1OC.

What is the InChIKey of 3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole?

The InChIKey is PBTYBMMXBAYUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O5/c1-39-29-16-23(17-30(40-2)31(29)41-3)21-42-27-10-6-24(7-11-27)28-18-26(36-43-28)20-38-14-12-37(13-15-38)19-22-4-8-25(9-5-22)32(33,34)35/h4-11,16-18H,12-15,19-21H2,1-3H3.

What are the key properties of 3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole?

3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole has a molecular weight of 597.63 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole is sourced from PubChem (CID 164617694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).