2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C36H33F3N2O4 — CID 146553897

About 2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 146553897) has the molecular formula C36H33F3N2O4 and a molecular weight of 614.66 g/mol. Its IUPAC name is 2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 146553897
• Molecular Formula: C36H33F3N2O4
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.24
• IUPAC Name: 2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: Cc1ccc2ccc(C(N)=O)cc2c1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
• InChI: InChI=1S/C36H33F3N2O4/c1-22-7-10-25-13-14-27(33(40)42)18-30(25)31(22)21-41(20-29-15-16-32(45-29)36(37,38)39)19-23-8-11-24(12-9-23)26-5-4-6-28(17-26)35(2,3)34(43)44/h4-18H,19-21H2,1-3H3,(H2,40,42)(H,43,44)
• InChIKey: NXFOUQKNEXKHDA-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 96.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 146553897) is 2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is Cc1ccc2ccc(C(N)=O)cc2c1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1.

What is the InChIKey of 2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is NXFOUQKNEXKHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N2O4/c1-22-7-10-25-13-14-27(33(40)42)18-30(25)31(22)21-41(20-29-15-16-32(45-29)36(37,38)39)19-23-8-11-24(12-9-23)26-5-4-6-28(17-26)35(2,3)34(43)44/h4-18H,19-21H2,1-3H3,(H2,40,42)(H,43,44).

What are the key properties of 2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 614.66 g/mol, XLogP of 8.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(7-carbamoyl-2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 146553897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).