ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate

C38H43F9N2O4 — CID 164976981

About ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate

ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate (PubChem CID 164976981) has the molecular formula C38H43F9N2O4 and a molecular weight of 762.75 g/mol. Its IUPAC name is ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate
• PubChem CID: 164976981
• Molecular Formula: C38H43F9N2O4
• Molecular Weight: 762.75 g/mol
• Exact Mass: 762.31
• IUPAC Name: ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate
• SMILES: CCOC(=O)C[C@H](CC(=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/C38H43F9N2O4/c1-8-53-32(52)16-24(34-35(40)25(17-27(36(34)41)38(45,46)47)33-22(5)13-21(4)14-28(33)39)15-30(50)29(12-20(2)3)49-19-23(10-9-11-48(6)7)26(18-31(49)51)37(42,43)44/h13-14,17-20,24,29H,8-12,15-16H2,1-7H3/t24-,29?/m0/s1
• InChIKey: UPAUOMDATWAQPP-CTLOQAHHSA-N
• XLogP: 9.36
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.75
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate?

The IUPAC name of ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate (CID 164976981) is ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate.

What is the SMILES notation for ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate?

The canonical SMILES for ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate is CCOC(=O)C[C@H](CC(=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 (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate?

The InChIKey is UPAUOMDATWAQPP-CTLOQAHHSA-N. The full InChI is InChI=1S/C38H43F9N2O4/c1-8-53-32(52)16-24(34-35(40)25(17-27(36(34)41)38(45,46)47)33-22(5)13-21(4)14-28(33)39)15-30(50)29(12-20(2)3)49-19-23(10-9-11-48(6)7)26(18-31(49)51)37(42,43)44/h13-14,17-20,24,29H,8-12,15-16H2,1-7H3/t24-,29?/m0/s1.

What are the key properties of ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate?

ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate has a molecular weight of 762.75 g/mol, XLogP of 9.36, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate is sourced from PubChem (CID 164976981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).