ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate

C39H48F5N3O4 — CID 176905885

About ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate

ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate (PubChem CID 176905885) has the molecular formula C39H48F5N3O4 and a molecular weight of 717.82 g/mol. Its IUPAC name is ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
• PubChem CID: 176905885
• Molecular Formula: C39H48F5N3O4
• Molecular Weight: 717.82 g/mol
• Exact Mass: 717.36
• IUPAC Name: ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(C2CCCN(C)C2)c(C(F)(F)F)cc1=O)c1c(F)c(C)cc(-c2c(C)cc(C)cc2C)c1F
• InChI: InChI=1S/C39H48F5N3O4/c1-9-51-33(49)18-30(35-36(40)25(7)16-27(37(35)41)34-23(5)14-22(4)15-24(34)6)45-38(50)31(13-21(2)3)47-20-28(26-11-10-12-46(8)19-26)29(17-32(47)48)39(42,43)44/h14-17,20-21,26,30-31H,9-13,18-19H2,1-8H3,(H,45,50)/t26?,30-,31?/m0/s1
• InChIKey: TWDLWKOLXBIYQG-FMGZYLSFSA-N
• XLogP: 8.25
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.82
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?

The IUPAC name of ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate (CID 176905885) is ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate.

What is the SMILES notation for ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?

The canonical SMILES for ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(C2CCCN(C)C2)c(C(F)(F)F)cc1=O)c1c(F)c(C)cc(-c2c(C)cc(C)cc2C)c1F.

What is the InChIKey of ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?

The InChIKey is TWDLWKOLXBIYQG-FMGZYLSFSA-N. The full InChI is InChI=1S/C39H48F5N3O4/c1-9-51-33(49)18-30(35-36(40)25(7)16-27(37(35)41)34-23(5)14-22(4)15-24(34)6)45-38(50)31(13-21(2)3)47-20-28(26-11-10-12-46(8)19-26)29(17-32(47)48)39(42,43)44/h14-17,20-21,26,30-31H,9-13,18-19H2,1-8H3,(H,45,50)/t26?,30-,31?/m0/s1.

What are the key properties of ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?

ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate has a molecular weight of 717.82 g/mol, XLogP of 8.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-3-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate is sourced from PubChem (CID 176905885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).