ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate

C21H22F5NO2 — CID 156728266

About ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate

ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate (PubChem CID 156728266) has the molecular formula C21H22F5NO2 and a molecular weight of 415.40 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate
• PubChem CID: 156728266
• Molecular Formula: C21H22F5NO2
• Molecular Weight: 415.40 g/mol
• Exact Mass: 415.16
• IUPAC Name: ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate
• SMILES: CCOC(=O)C[C@H](N)c1c(F)c(C)cc(-c2c(C)cc(C(F)(F)F)cc2C)c1F
• InChI: InChI=1S/C21H22F5NO2/c1-5-29-16(28)9-15(27)18-19(22)12(4)8-14(20(18)23)17-10(2)6-13(7-11(17)3)21(24,25)26/h6-8,15H,5,9,27H2,1-4H3/t15-/m0/s1
• InChIKey: UFSONJHQFRBDIO-HNNXBMFYSA-N
• XLogP: 5.53
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.40
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate?

The IUPAC name of ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate (CID 156728266) is ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate.

What is the SMILES notation for ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate?

The canonical SMILES for ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate is CCOC(=O)C[C@H](N)c1c(F)c(C)cc(-c2c(C)cc(C(F)(F)F)cc2C)c1F.

What is the InChIKey of ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate?

The InChIKey is UFSONJHQFRBDIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22F5NO2/c1-5-29-16(28)9-15(27)18-19(22)12(4)8-14(20(18)23)17-10(2)6-13(7-11(17)3)21(24,25)26/h6-8,15H,5,9,27H2,1-4H3/t15-/m0/s1.

What are the key properties of ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate?

ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate has a molecular weight of 415.40 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate is sourced from PubChem (CID 156728266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).