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

C34H32F3N3O3 — CID 137433695

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

methyl 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoate (PubChem CID 137433695) has the molecular formula C34H32F3N3O3 and a molecular weight of 587.64 g/mol. Its IUPAC name is methyl 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoate
• PubChem CID: 137433695
• Molecular Formula: C34H32F3N3O3
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.24
• IUPAC Name: methyl 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoate
• SMILES: COC(=O)C(C)(C)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3nc4ccccc4nc3C)cc2)c1
• InChI: InChI=1S/C34H32F3N3O3/c1-22-30(39-29-11-6-5-10-28(29)38-22)21-40(20-27-16-17-31(43-27)34(35,36)37)19-23-12-14-24(15-13-23)25-8-7-9-26(18-25)33(2,3)32(41)42-4/h5-18H,19-21H2,1-4H3
• InChIKey: UGNFSPDQBZODIP-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoate (CID 137433695) is methyl 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoate.

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

The canonical SMILES for methyl 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoate is COC(=O)C(C)(C)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3nc4ccccc4nc3C)cc2)c1.

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

The InChIKey is UGNFSPDQBZODIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O3/c1-22-30(39-29-11-6-5-10-28(29)38-22)21-40(20-27-16-17-31(43-27)34(35,36)37)19-23-12-14-24(15-13-23)25-8-7-9-26(18-25)33(2,3)32(41)42-4/h5-18H,19-21H2,1-4H3.

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

methyl 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoate has a molecular weight of 587.64 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoate is sourced from PubChem (CID 137433695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).