tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate

C26H22F3N3O6 — CID 130297357

IUPACtert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(C#N)ccc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)O3
InChIInChI=1S/C26H22F3N3O6/c1-25(2,3)38-18(33)11-31-23(35)20-22(34)19-14(10-30)6-9-16-21(19)32(24(20)36)12-17(37-16)13-4-7-15(8-5-13)26(27,28)29/h4-9,17,34H,11-12H2,1-3H3,(H,31,35)
InChIKeyHCHSOOYCDOMBDU-UHFFFAOYSA-N
MW529.47 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate

tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate (PubChem CID 130297357) has the molecular formula C26H22F3N3O6 and a molecular weight of 529.47 g/mol. Its IUPAC name is tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate
PubChem CID130297357
Molecular FormulaC26H22F3N3O6
Molecular Weight529.47 g/mol
Exact Mass529.15
IUPAC Nametert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(C#N)ccc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)O3
InChIInChI=1S/C26H22F3N3O6/c1-25(2,3)38-18(33)11-31-23(35)20-22(34)19-14(10-30)6-9-16-21(19)32(24(20)36)12-17(37-16)13-4-7-15(8-5-13)26(27,28)29/h4-9,17,34H,11-12H2,1-3H3,(H,31,35)
InChIKeyHCHSOOYCDOMBDU-UHFFFAOYSA-N
XLogP3.80
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate (CID 130297357) is tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(C#N)ccc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)O3.
What is the InChIKey of tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate?
The InChIKey is HCHSOOYCDOMBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O6/c1-25(2,3)38-18(33)11-31-23(35)20-22(34)19-14(10-30)6-9-16-21(19)32(24(20)36)12-17(37-16)13-4-7-15(8-5-13)26(27,28)29/h4-9,17,34H,11-12H2,1-3H3,(H,31,35).
What are the key properties of tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate?
tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate has a molecular weight of 529.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate is sourced from PubChem (CID 130297357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).