ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate

C39H46F9N3O4 — CID 167430450

About ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate

ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate (PubChem CID 167430450) has the molecular formula C39H46F9N3O4 and a molecular weight of 791.80 g/mol. Its IUPAC name is ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate.

Molecular Properties

• Compound Name: ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate
• PubChem CID: 167430450
• Molecular Formula: C39H46F9N3O4
• Molecular Weight: 791.80 g/mol
• Exact Mass: 791.33
• IUPAC Name: ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate
• SMILES: CCOC(=O)C(CC)[C@H](NC(=O)C(CC(C)C)n1cc(CCCN(C)C)c(C(F)(F)F)cc1=O)c1c(F)c(-c2c(C)cc(C)cc2F)cc(C(F)(F)F)c1F
• InChI: InChI=1S/C39H46F9N3O4/c1-9-24(37(54)55-10-2)35(32-33(41)25(17-27(34(32)42)39(46,47)48)31-22(6)15-21(5)16-28(31)40)49-36(53)29(14-20(3)4)51-19-23(12-11-13-50(7)8)26(18-30(51)52)38(43,44)45/h15-20,24,29,35H,9-14H2,1-8H3,(H,49,53)/t24?,29?,35-/m0/s1
• InChIKey: LTHRNOZMRAYZRZ-GAIZSEBFSA-N
• XLogP: 9.12
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.80
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate?

The IUPAC name of ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate (CID 167430450) is ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate.

What is the SMILES notation for ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate?

The canonical SMILES for ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate is CCOC(=O)C(CC)[C@H](NC(=O)C(CC(C)C)n1cc(CCCN(C)C)c(C(F)(F)F)cc1=O)c1c(F)c(-c2c(C)cc(C)cc2F)cc(C(F)(F)F)c1F.

What is the InChIKey of ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate?

The InChIKey is LTHRNOZMRAYZRZ-GAIZSEBFSA-N. The full InChI is InChI=1S/C39H46F9N3O4/c1-9-24(37(54)55-10-2)35(32-33(41)25(17-27(34(32)42)39(46,47)48)31-22(6)15-21(5)16-28(31)40)49-36(53)29(14-20(3)4)51-19-23(12-11-13-50(7)8)26(18-30(51)52)38(43,44)45/h15-20,24,29,35H,9-14H2,1-8H3,(H,49,53)/t24?,29?,35-/m0/s1.

What are the key properties of ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate?

ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate has a molecular weight of 791.80 g/mol, XLogP of 9.12, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate is sourced from PubChem (CID 167430450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).