2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid

C37H33F3N2O4 — CID 137433320

About 2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid

2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 137433320) has the molecular formula C37H33F3N2O4 and a molecular weight of 626.68 g/mol. Its IUPAC name is 2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid
• PubChem CID: 137433320
• Molecular Formula: C37H33F3N2O4
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.24
• IUPAC Name: 2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid
• SMILES: CC(C)(C(=O)O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)C(=O)c3c4c(nc5ccccc35)CCCC4)cc2)c1
• InChI: InChI=1S/C37H33F3N2O4/c1-36(2,35(44)45)26-9-7-8-25(20-26)24-16-14-23(15-17-24)21-42(22-27-18-19-32(46-27)37(38,39)40)34(43)33-28-10-3-5-12-30(28)41-31-13-6-4-11-29(31)33/h3,5,7-10,12,14-20H,4,6,11,13,21-22H2,1-2H3,(H,44,45)
• InChIKey: UZZQDAIAJGWSIE-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid?

The IUPAC name of 2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid (CID 137433320) is 2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid is CC(C)(C(=O)O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)C(=O)c3c4c(nc5ccccc35)CCCC4)cc2)c1.

What is the InChIKey of 2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid?

The InChIKey is UZZQDAIAJGWSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N2O4/c1-36(2,35(44)45)26-9-7-8-25(20-26)24-16-14-23(15-17-24)21-42(22-27-18-19-32(46-27)37(38,39)40)34(43)33-28-10-3-5-12-30(28)41-31-13-6-4-11-29(31)33/h3,5,7-10,12,14-20H,4,6,11,13,21-22H2,1-2H3,(H,44,45).

What are the key properties of 2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid?

2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 626.68 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-[4-[[1,2,3,4-tetrahydroacridine-9-carbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 137433320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).