2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid

C27H26ClF3N2O3 — CID 67538028

About 2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid

2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid (PubChem CID 67538028) has the molecular formula C27H26ClF3N2O3 and a molecular weight of 518.96 g/mol. Its IUPAC name is 2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
• PubChem CID: 67538028
• Molecular Formula: C27H26ClF3N2O3
• Molecular Weight: 518.96 g/mol
• Exact Mass: 518.16
• IUPAC Name: 2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
• SMILES: Cc1cc(C(Nc2cccc(-c3cc(C)c(C(=O)NC(C)C(=O)O)c(C)c3)c2)C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C27H26ClF3N2O3/c1-14-10-19(8-9-22(14)28)24(27(29,30)31)33-21-7-5-6-18(13-21)20-11-15(2)23(16(3)12-20)25(34)32-17(4)26(35)36/h5-13,17,24,33H,1-4H3,(H,32,34)(H,35,36)
• InChIKey: XWNMGGXDVUSHCW-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.96
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?

The IUPAC name of 2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid (CID 67538028) is 2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?

The canonical SMILES for 2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid is Cc1cc(C(Nc2cccc(-c3cc(C)c(C(=O)NC(C)C(=O)O)c(C)c3)c2)C(F)(F)F)ccc1Cl.

What is the InChIKey of 2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?

The InChIKey is XWNMGGXDVUSHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O3/c1-14-10-19(8-9-22(14)28)24(27(29,30)31)33-21-7-5-6-18(13-21)20-11-15(2)23(16(3)12-20)25(34)32-17(4)26(35)36/h5-13,17,24,33H,1-4H3,(H,32,34)(H,35,36).

What are the key properties of 2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?

2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid has a molecular weight of 518.96 g/mol, XLogP of 6.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 67538028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).