2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C35H38F3NO4 — CID 137433569

About 2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 137433569) has the molecular formula C35H38F3NO4 and a molecular weight of 593.69 g/mol. Its IUPAC name is 2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 137433569
• Molecular Formula: C35H38F3NO4
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.28
• IUPAC Name: 2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: COCc1c(C)cc(C)c(CN(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C
• InChI: InChI=1S/C35H38F3NO4/c1-22-16-23(2)31(21-42-6)24(3)30(22)20-39(19-29-14-15-32(43-29)35(36,37)38)18-25-10-12-26(13-11-25)27-8-7-9-28(17-27)34(4,5)33(40)41/h7-17H,18-21H2,1-6H3,(H,40,41)
• InChIKey: CZASUMLNEBAEDI-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 62.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 137433569) is 2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is COCc1c(C)cc(C)c(CN(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C.

What is the InChIKey of 2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is CZASUMLNEBAEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3NO4/c1-22-16-23(2)31(21-42-6)24(3)30(22)20-39(19-29-14-15-32(43-29)35(36,37)38)18-25-10-12-26(13-11-25)27-8-7-9-28(17-27)34(4,5)33(40)41/h7-17H,18-21H2,1-6H3,(H,40,41).

What are the key properties of 2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 593.69 g/mol, XLogP of 8.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137433569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).