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

C40H46F8N2O4 — CID 165049836

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

ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate (PubChem CID 165049836) has the molecular formula C40H46F8N2O4 and a molecular weight of 770.80 g/mol. Its IUPAC name is ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate
• PubChem CID: 165049836
• Molecular Formula: C40H46F8N2O4
• Molecular Weight: 770.80 g/mol
• Exact Mass: 770.33
• IUPAC Name: ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate
• SMILES: CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O)c1c(F)c(-c2c(C)cc(C3CC3)cc2C)cc(C(F)(F)F)c1F
• InChI: InChI=1S/C40H46F8N2O4/c1-8-54-34(53)17-27(16-32(51)31(13-21(2)3)50-20-25(11-12-49(6)7)29(19-33(50)52)39(43,44)45)36-37(41)28(18-30(38(36)42)40(46,47)48)35-22(4)14-26(15-23(35)5)24-9-10-24/h14-15,18-21,24,27,31H,8-13,16-17H2,1-7H3/t27-,31?/m0/s1
• InChIKey: FDIHLTCBHLMJPU-LMUZMDBKSA-N
• XLogP: 9.71
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.80
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate (CID 165049836) is ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate.

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

The canonical SMILES for ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate is CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O)c1c(F)c(-c2c(C)cc(C3CC3)cc2C)cc(C(F)(F)F)c1F.

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

The InChIKey is FDIHLTCBHLMJPU-LMUZMDBKSA-N. The full InChI is InChI=1S/C40H46F8N2O4/c1-8-54-34(53)17-27(16-32(51)31(13-21(2)3)50-20-25(11-12-49(6)7)29(19-33(50)52)39(43,44)45)36-37(41)28(18-30(38(36)42)40(46,47)48)35-22(4)14-26(15-23(35)5)24-9-10-24/h14-15,18-21,24,27,31H,8-13,16-17H2,1-7H3/t27-,31?/m0/s1.

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

ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate has a molecular weight of 770.80 g/mol, XLogP of 9.71, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate is sourced from PubChem (CID 165049836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).