ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate

C20H22F4N2O3 — CID 176788939

About ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate

ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate (PubChem CID 176788939) has the molecular formula C20H22F4N2O3 and a molecular weight of 414.40 g/mol. Its IUPAC name is ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate
• PubChem CID: 176788939
• Molecular Formula: C20H22F4N2O3
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.16
• IUPAC Name: ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate
• SMILES: CCOC(=O)CC(N)c1cc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc(C)c1F
• InChI: InChI=1S/C20H22F4N2O3/c1-5-29-16(27)9-15(25)13-8-12(6-10(2)18(13)21)17-14(20(22,23)24)7-11(3)26(4)19(17)28/h6-8,15H,5,9,25H2,1-4H3
• InChIKey: RRQQWBNKCPJNIO-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 74.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.40
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate?

The IUPAC name of ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate (CID 176788939) is ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate.

What is the SMILES notation for ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate?

The canonical SMILES for ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate is CCOC(=O)CC(N)c1cc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc(C)c1F.

What is the InChIKey of ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate?

The InChIKey is RRQQWBNKCPJNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O3/c1-5-29-16(27)9-15(25)13-8-12(6-10(2)18(13)21)17-14(20(22,23)24)7-11(3)26(4)19(17)28/h6-8,15H,5,9,25H2,1-4H3.

What are the key properties of ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate?

ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate has a molecular weight of 414.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate is sourced from PubChem (CID 176788939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).