3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid

C21H24ClF3N2O2 — CID 53339193

About 3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid

3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid (PubChem CID 53339193) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is 3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid
• PubChem CID: 53339193
• Molecular Formula: C21H24ClF3N2O2
• Molecular Weight: 428.88 g/mol
• Exact Mass: 428.15
• IUPAC Name: 3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid
• SMILES: Cc1cc([C@H](Nc2ccc(C)c(CNCCC(=O)O)c2C)C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C21H24ClF3N2O2/c1-12-4-7-18(14(3)16(12)11-26-9-8-19(28)29)27-20(21(23,24)25)15-5-6-17(22)13(2)10-15/h4-7,10,20,26-27H,8-9,11H2,1-3H3,(H,28,29)/t20-/m0/s1
• InChIKey: AHYQDEDNSLOHBC-FQEVSTJZSA-N
• XLogP: 5.55
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.88
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid (CID 53339193) is 3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid.

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

The canonical SMILES for 3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid is Cc1cc([C@H](Nc2ccc(C)c(CNCCC(=O)O)c2C)C(F)(F)F)ccc1Cl.

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

The InChIKey is AHYQDEDNSLOHBC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24ClF3N2O2/c1-12-4-7-18(14(3)16(12)11-26-9-8-19(28)29)27-20(21(23,24)25)15-5-6-17(22)13(2)10-15/h4-7,10,20,26-27H,8-9,11H2,1-3H3,(H,28,29)/t20-/m0/s1.

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

3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid has a molecular weight of 428.88 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid is sourced from PubChem (CID 53339193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).