(2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid

C28H26F6N2O3 — CID 86651111

About (2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid

(2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 86651111) has the molecular formula C28H26F6N2O3 and a molecular weight of 552.52 g/mol. Its IUPAC name is (2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 86651111
• Molecular Formula: C28H26F6N2O3
• Molecular Weight: 552.52 g/mol
• Exact Mass: 552.18
• IUPAC Name: (2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid
• SMILES: CCN(Cc1cc(C(F)(F)F)ccc1-c1cc([C@@H](C)C(=O)O)cc(C(F)(F)F)c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C28H26F6N2O3/c1-3-36(26(39)35-15-18-7-5-4-6-8-18)16-21-14-22(27(29,30)31)9-10-24(21)20-11-19(17(2)25(37)38)12-23(13-20)28(32,33)34/h4-14,17H,3,15-16H2,1-2H3,(H,35,39)(H,37,38)/t17-/m1/s1
• InChIKey: NLQDFDLFMZARNO-QGZVFWFLSA-N
• XLogP: 7.31
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of (2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid (CID 86651111) is (2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for (2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc([C@@H](C)C(=O)O)cc(C(F)(F)F)c1)C(=O)NCc1ccccc1.

What is the InChIKey of (2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is NLQDFDLFMZARNO-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H26F6N2O3/c1-3-36(26(39)35-15-18-7-5-4-6-8-18)16-21-14-22(27(29,30)31)9-10-24(21)20-11-19(17(2)25(37)38)12-23(13-20)28(32,33)34/h4-14,17H,3,15-16H2,1-2H3,(H,35,39)(H,37,38)/t17-/m1/s1.

What are the key properties of (2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid?

(2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 552.52 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 86651111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).