ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate

C26H17F6N3O5 — CID 17273859

IUPACethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
SMILESCCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3C(F)(F)F)n2-c2oc(N)nc2C1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H17F6N3O5/c1-2-38-23(37)18-17(13-8-4-6-10-15(13)26(30,31)32)19-21(40-24(33)34-19)35-16(22(36)39-20(18)35)11-12-7-3-5-9-14(12)25(27,28)29/h3-11,17H,2H2,1H3,(H2,33,34)/b16-11+
InChIKeyUSIZVPQIDGJZFZ-LFIBNONCSA-N
MW565.43 g/mol
LogP3.73
Rot. Bonds4

About ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate

ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (PubChem CID 17273859) has the molecular formula C26H17F6N3O5 and a molecular weight of 565.43 g/mol. Its IUPAC name is ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
PubChem CID17273859
Molecular FormulaC26H17F6N3O5
Molecular Weight565.43 g/mol
Exact Mass565.11
IUPAC Nameethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
SMILESCCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3C(F)(F)F)n2-c2oc(N)nc2C1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H17F6N3O5/c1-2-38-23(37)18-17(13-8-4-6-10-15(13)26(30,31)32)19-21(40-24(33)34-19)35-16(22(36)39-20(18)35)11-12-7-3-5-9-14(12)25(27,28)29/h3-11,17H,2H2,1H3,(H2,33,34)/b16-11+
InChIKeyUSIZVPQIDGJZFZ-LFIBNONCSA-N
XLogP3.73
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The IUPAC name of ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (CID 17273859) is ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate.
What is the SMILES notation for ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The canonical SMILES for ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate is CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3C(F)(F)F)n2-c2oc(N)nc2C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The InChIKey is USIZVPQIDGJZFZ-LFIBNONCSA-N. The full InChI is InChI=1S/C26H17F6N3O5/c1-2-38-23(37)18-17(13-8-4-6-10-15(13)26(30,31)32)19-21(40-24(33)34-19)35-16(22(36)39-20(18)35)11-12-7-3-5-9-14(12)25(27,28)29/h3-11,17H,2H2,1H3,(H2,33,34)/b16-11+.
What are the key properties of ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate has a molecular weight of 565.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate is sourced from PubChem (CID 17273859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).