2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid

C26H23Cl2F3N2O3 — CID 67537898

About 2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid

2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid (PubChem CID 67537898) has the molecular formula C26H23Cl2F3N2O3 and a molecular weight of 539.38 g/mol. Its IUPAC name is 2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid
• PubChem CID: 67537898
• Molecular Formula: C26H23Cl2F3N2O3
• Molecular Weight: 539.38 g/mol
• Exact Mass: 538.10
• IUPAC Name: 2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid
• SMILES: Cc1cc([C@H](Nc2cccc(-c3ccc(C(=O)N(C)C(C)C(=O)O)c(Cl)c3)c2)C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C26H23Cl2F3N2O3/c1-14-11-18(8-10-21(14)27)23(26(29,30)31)32-19-6-4-5-16(12-19)17-7-9-20(22(28)13-17)24(34)33(3)15(2)25(35)36/h4-13,15,23,32H,1-3H3,(H,35,36)/t15?,23-/m0/s1
• InChIKey: KXFHWYIVGQQPMN-GMTBNIFVSA-N
• XLogP: 7.23
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid (CID 67537898) is 2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid.

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

The canonical SMILES for 2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid is Cc1cc([C@H](Nc2cccc(-c3ccc(C(=O)N(C)C(C)C(=O)O)c(Cl)c3)c2)C(F)(F)F)ccc1Cl.

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

The InChIKey is KXFHWYIVGQQPMN-GMTBNIFVSA-N. The full InChI is InChI=1S/C26H23Cl2F3N2O3/c1-14-11-18(8-10-21(14)27)23(26(29,30)31)32-19-6-4-5-16(12-19)17-7-9-20(22(28)13-17)24(34)33(3)15(2)25(35)36/h4-13,15,23,32H,1-3H3,(H,35,36)/t15?,23-/m0/s1.

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

2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid has a molecular weight of 539.38 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 67537898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).