(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide

C20H21F3N4O3 — CID 156684979

IUPAC(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide
SMILESN#C/C(=C\c1cc2c3c(c1)CCCN3CCC2)C(=O)NCCONC(=O)C(F)(F)F
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)19(29)26-30-8-5-25-18(28)16(12-24)11-13-9-14-3-1-6-27-7-2-4-15(10-13)17(14)27/h9-11H,1-8H2,(H,25,28)(H,26,29)/b16-11+
InChIKeyIQIRXEFHQUIAAY-LFIBNONCSA-N
MW422.41 g/mol
LogP2.02
Rot. Bonds6

About (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide

(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide (PubChem CID 156684979) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide
PubChem CID156684979
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide
SMILESN#C/C(=C\c1cc2c3c(c1)CCCN3CCC2)C(=O)NCCONC(=O)C(F)(F)F
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)19(29)26-30-8-5-25-18(28)16(12-24)11-13-9-14-3-1-6-27-7-2-4-15(10-13)17(14)27/h9-11H,1-8H2,(H,25,28)(H,26,29)/b16-11+
InChIKeyIQIRXEFHQUIAAY-LFIBNONCSA-N
XLogP2.02
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide (CID 156684979) is (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide is N#C/C(=C\c1cc2c3c(c1)CCCN3CCC2)C(=O)NCCONC(=O)C(F)(F)F.
What is the InChIKey of (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide?
The InChIKey is IQIRXEFHQUIAAY-LFIBNONCSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c21-20(22,23)19(29)26-30-8-5-25-18(28)16(12-24)11-13-9-14-3-1-6-27-7-2-4-15(10-13)17(14)27/h9-11H,1-8H2,(H,25,28)(H,26,29)/b16-11+.
What are the key properties of (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide?
(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide has a molecular weight of 422.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyano-N-[2-[(2,2,2-trifluoroacetyl)amino]oxyethyl]prop-2-enamide is sourced from PubChem (CID 156684979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).