ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate

C38H46F5N3O5 — CID 174014179

About ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate

ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate (PubChem CID 174014179) has the molecular formula C38H46F5N3O5 and a molecular weight of 719.79 g/mol. Its IUPAC name is ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate
• PubChem CID: 174014179
• Molecular Formula: C38H46F5N3O5
• Molecular Weight: 719.79 g/mol
• Exact Mass: 719.34
• IUPAC Name: ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate
• SMILES: CCOC(=O)C[C@](O)(NC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cc(C)c(F)c2C)cc(C)c1F
• InChI: InChI=1S/C38H46F5N3O5/c1-8-51-32(48)19-37(50,29-17-27(16-24(6)35(29)40)33-22(4)15-23(5)34(39)25(33)7)44-36(49)30(14-21(2)3)46-20-26(10-13-45-11-9-12-45)28(18-31(46)47)38(41,42)43/h15-18,20-21,30,50H,8-14,19H2,1-7H3,(H,44,49)/t30?,37-/m1/s1
• InChIKey: YYDKSSJRHNAMKD-ZUTSRIDHSA-N
• XLogP: 6.80
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.79
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate?

The IUPAC name of ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate (CID 174014179) is ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate.

What is the SMILES notation for ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate?

The canonical SMILES for ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate is CCOC(=O)C[C@](O)(NC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cc(C)c(F)c2C)cc(C)c1F.

What is the InChIKey of ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate?

The InChIKey is YYDKSSJRHNAMKD-ZUTSRIDHSA-N. The full InChI is InChI=1S/C38H46F5N3O5/c1-8-51-32(48)19-37(50,29-17-27(16-24(6)35(29)40)33-22(4)15-23(5)34(39)25(33)7)44-36(49)30(14-21(2)3)46-20-26(10-13-45-11-9-12-45)28(18-31(46)47)38(41,42)43/h15-18,20-21,30,50H,8-14,19H2,1-7H3,(H,44,49)/t30?,37-/m1/s1.

What are the key properties of ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate?

ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate has a molecular weight of 719.79 g/mol, XLogP of 6.80, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate is sourced from PubChem (CID 174014179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).