ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate

C37H47F4N3O4 — CID 156728357

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

ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate (PubChem CID 156728357) has the molecular formula C37H47F4N3O4 and a molecular weight of 673.79 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
• PubChem CID: 156728357
• Molecular Formula: C37H47F4N3O4
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.35
• IUPAC Name: ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)ccc(C)c2C)cc(C)c1F
• InChI: InChI=1S/C37H47F4N3O4/c1-10-48-33(46)19-30(28-17-27(16-24(6)35(28)38)34-23(5)12-11-22(4)25(34)7)42-36(47)31(15-21(2)3)44-20-26(13-14-43(8)9)29(18-32(44)45)37(39,40)41/h11-12,16-18,20-21,30-31H,10,13-15,19H2,1-9H3,(H,42,47)/t30-,31?/m0/s1
• InChIKey: GIDFXRPSPFRJKQ-FSRLHOSWSA-N
• XLogP: 7.41
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate (CID 156728357) is ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate.

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

The canonical SMILES for ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)ccc(C)c2C)cc(C)c1F.

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

The InChIKey is GIDFXRPSPFRJKQ-FSRLHOSWSA-N. The full InChI is InChI=1S/C37H47F4N3O4/c1-10-48-33(46)19-30(28-17-27(16-24(6)35(28)38)34-23(5)12-11-22(4)25(34)7)42-36(47)31(15-21(2)3)44-20-26(13-14-43(8)9)29(18-32(44)45)37(39,40)41/h11-12,16-18,20-21,30-31H,10,13-15,19H2,1-9H3,(H,42,47)/t30-,31?/m0/s1.

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

ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate has a molecular weight of 673.79 g/mol, XLogP of 7.41, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate is sourced from PubChem (CID 156728357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).