ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate

C22H18F4N2O4 — CID 118510739

IUPACethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(c3cccc(C(F)(F)F)n3)C3CCC2O3)cc1F
InChIInChI=1S/C22H18F4N2O4/c1-2-31-21(30)12-7-6-11(10-13(12)23)27-20(29)19-16-9-8-15(32-16)18(19)14-4-3-5-17(28-14)22(24,25)26/h3-7,10,15-16H,2,8-9H2,1H3,(H,27,29)
InChIKeyUABIQRYXUOYYNI-UHFFFAOYSA-N
MW450.39 g/mol
LogP4.37
Rot. Bonds5

About ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate

ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate (PubChem CID 118510739) has the molecular formula C22H18F4N2O4 and a molecular weight of 450.39 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
PubChem CID118510739
Molecular FormulaC22H18F4N2O4
Molecular Weight450.39 g/mol
Exact Mass450.12
IUPAC Nameethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(c3cccc(C(F)(F)F)n3)C3CCC2O3)cc1F
InChIInChI=1S/C22H18F4N2O4/c1-2-31-21(30)12-7-6-11(10-13(12)23)27-20(29)19-16-9-8-15(32-16)18(19)14-4-3-5-17(28-14)22(24,25)26/h3-7,10,15-16H,2,8-9H2,1H3,(H,27,29)
InChIKeyUABIQRYXUOYYNI-UHFFFAOYSA-N
XLogP4.37
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate (CID 118510739) is ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(c3cccc(C(F)(F)F)n3)C3CCC2O3)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
The InChIKey is UABIQRYXUOYYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O4/c1-2-31-21(30)12-7-6-11(10-13(12)23)27-20(29)19-16-9-8-15(32-16)18(19)14-4-3-5-17(28-14)22(24,25)26/h3-7,10,15-16H,2,8-9H2,1H3,(H,27,29).
What are the key properties of ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate has a molecular weight of 450.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[[3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 118510739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).