2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

C26H29F3N4O4 — CID 58066209

About 2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (PubChem CID 58066209) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
• PubChem CID: 58066209
• Molecular Formula: C26H29F3N4O4
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.21
• IUPAC Name: 2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
• SMILES: COc1cc(-c2noc(-c3ccc(N4CCCCC4C)c(C(F)(F)F)c3)n2)ccc1CN(C)CC(=O)O
• InChI: InChI=1S/C26H29F3N4O4/c1-16-6-4-5-11-33(16)21-10-9-18(12-20(21)26(27,28)29)25-30-24(31-37-25)17-7-8-19(22(13-17)36-3)14-32(2)15-23(34)35/h7-10,12-13,16H,4-6,11,14-15H2,1-3H3,(H,34,35)
• InChIKey: YIURWKZHYMQHII-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

The IUPAC name of 2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (CID 58066209) is 2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

What is the SMILES notation for 2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

The canonical SMILES for 2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is COc1cc(-c2noc(-c3ccc(N4CCCCC4C)c(C(F)(F)F)c3)n2)ccc1CN(C)CC(=O)O.

What is the InChIKey of 2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

The InChIKey is YIURWKZHYMQHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-16-6-4-5-11-33(16)21-10-9-18(12-20(21)26(27,28)29)25-30-24(31-37-25)17-7-8-19(22(13-17)36-3)14-32(2)15-23(34)35/h7-10,12-13,16H,4-6,11,14-15H2,1-3H3,(H,34,35).

What are the key properties of 2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 518.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methoxy-4-[5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 58066209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).