7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C28H31F3N4O3 — CID 143411326

About 7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 143411326) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
• PubChem CID: 143411326
• Molecular Formula: C28H31F3N4O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: 7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
• SMILES: Cc1cc(-c2nc(CCCC3CCN(C)CC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
• InChI: InChI=1S/C28H31F3N4O3/c1-18-14-21(26-32-24(33-38-26)5-3-4-19-10-12-34(2)13-11-19)15-22-17-35(27(36)25(18)22)16-20-6-8-23(9-7-20)37-28(29,30)31/h6-9,14-15,19H,3-5,10-13,16-17H2,1-2H3
• InChIKey: HXKOJDMTVQSRFT-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 71.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?

The IUPAC name of 7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 143411326) is 7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

What is the SMILES notation for 7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?

The canonical SMILES for 7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is Cc1cc(-c2nc(CCCC3CCN(C)CC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.

What is the InChIKey of 7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?

The InChIKey is HXKOJDMTVQSRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-18-14-21(26-32-24(33-38-26)5-3-4-19-10-12-34(2)13-11-19)15-22-17-35(27(36)25(18)22)16-20-6-8-23(9-7-20)37-28(29,30)31/h6-9,14-15,19H,3-5,10-13,16-17H2,1-2H3.

What are the key properties of 7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?

7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 528.58 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 143411326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).