2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid

C33H30F3N3O3 — CID 137433664

About 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid

2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 137433664) has the molecular formula C33H30F3N3O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid
• PubChem CID: 137433664
• Molecular Formula: C33H30F3N3O3
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.22
• IUPAC Name: 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid
• SMILES: Cc1nc2ccccc2nc1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
• InChI: InChI=1S/C33H30F3N3O3/c1-21-29(38-28-10-5-4-9-27(28)37-21)20-39(19-26-15-16-30(42-26)33(34,35)36)18-22-11-13-23(14-12-22)24-7-6-8-25(17-24)32(2,3)31(40)41/h4-17H,18-20H2,1-3H3,(H,40,41)
• InChIKey: MHICWYLRQIRGIT-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid (CID 137433664) is 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid is Cc1nc2ccccc2nc1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1.

What is the InChIKey of 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid?

The InChIKey is MHICWYLRQIRGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O3/c1-21-29(38-28-10-5-4-9-27(28)37-21)20-39(19-26-15-16-30(42-26)33(34,35)36)18-22-11-13-23(14-12-22)24-7-6-8-25(17-24)32(2,3)31(40)41/h4-17H,18-20H2,1-3H3,(H,40,41).

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

2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 573.62 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 137433664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).