ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate

C38H45F8N3O4 — CID 174014186

About ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate

ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate (PubChem CID 174014186) has the molecular formula C38H45F8N3O4 and a molecular weight of 759.78 g/mol. Its IUPAC name is ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate
• PubChem CID: 174014186
• Molecular Formula: C38H45F8N3O4
• Molecular Weight: 759.78 g/mol
• Exact Mass: 759.33
• IUPAC Name: ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate
• SMILES: CCOC(=O)C[C@@](C)(NC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O)c1c(F)c(-c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1F
• InChI: InChI=1S/C38H45F8N3O4/c1-10-53-30(51)18-36(7,32-33(39)25(16-27(34(32)40)38(44,45)46)31-22(5)14-21(4)15-23(31)6)47-35(52)28(13-20(2)3)49-19-24(11-12-48(8)9)26(17-29(49)50)37(41,42)43/h14-17,19-20,28H,10-13,18H2,1-9H3,(H,47,52)/t28?,36-/m1/s1
• InChIKey: XKGVAZHUXVWHBM-HJUFTTIZSA-N
• XLogP: 8.43
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.78
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate (CID 174014186) is ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate.

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

The canonical SMILES for ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate is CCOC(=O)C[C@@](C)(NC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O)c1c(F)c(-c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1F.

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

The InChIKey is XKGVAZHUXVWHBM-HJUFTTIZSA-N. The full InChI is InChI=1S/C38H45F8N3O4/c1-10-53-30(51)18-36(7,32-33(39)25(16-27(34(32)40)38(44,45)46)31-22(5)14-21(4)15-23(31)6)47-35(52)28(13-20(2)3)49-19-24(11-12-48(8)9)26(17-29(49)50)37(41,42)43/h14-17,19-20,28H,10-13,18H2,1-9H3,(H,47,52)/t28?,36-/m1/s1.

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

ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate has a molecular weight of 759.78 g/mol, XLogP of 8.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate is sourced from PubChem (CID 174014186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).