tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane

C28H28F3N3O6 — CID 145049494

About tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane

tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane (PubChem CID 145049494) has the molecular formula C28H28F3N3O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane
• PubChem CID: 145049494
• Molecular Formula: C28H28F3N3O6
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.19
• IUPAC Name: tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane
• SMILES: CC.CC(C)(C)OC(=O)CNC(=O)c1c(O)c2ccc(C#N)c3c2n(c1=O)C(c1ccc(C(F)(F)F)cc1)CO3
• InChI: InChI=1S/C26H22F3N3O6.C2H6/c1-25(2,3)38-18(33)11-31-23(35)19-21(34)16-9-6-14(10-30)22-20(16)32(24(19)36)17(12-37-22)13-4-7-15(8-5-13)26(27,28)29;1-2/h4-9,17,34H,11-12H2,1-3H3,(H,31,35);1-2H3
• InChIKey: LPECDPZNHHQMEB-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 130.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane?

The IUPAC name of tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane (CID 145049494) is tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane.

What is the SMILES notation for tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane?

The canonical SMILES for tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane is CC.CC(C)(C)OC(=O)CNC(=O)c1c(O)c2ccc(C#N)c3c2n(c1=O)C(c1ccc(C(F)(F)F)cc1)CO3.

What is the InChIKey of tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane?

The InChIKey is LPECDPZNHHQMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O6.C2H6/c1-25(2,3)38-18(33)11-31-23(35)19-21(34)16-9-6-14(10-30)22-20(16)32(24(19)36)17(12-37-22)13-4-7-15(8-5-13)26(27,28)29;1-2/h4-9,17,34H,11-12H2,1-3H3,(H,31,35);1-2H3.

What are the key properties of tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane?

tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane has a molecular weight of 559.54 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane is sourced from PubChem (CID 145049494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).