[7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate

C20H23F3N2O3 — CID 155294857

IUPAC[7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate
SMILESCC(=O)OC1CC2CC(C1)CC(C(=O)N/N=C/c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H23F3N2O3/c1-12(26)28-18-9-14-6-15(10-18)8-16(7-14)19(27)25-24-11-13-2-4-17(5-3-13)20(21,22)23/h2-5,11,14-16,18H,6-10H2,1H3,(H,25,27)/b24-11+
InChIKeyVKBQFNWELSDBLJ-BHGWPJFGSA-N
MW396.41 g/mol
LogP3.91
Rot. Bonds4

About [7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate

[7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate (PubChem CID 155294857) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is [7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate.

Molecular Properties

Compound Name[7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate
PubChem CID155294857
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name[7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate
SMILESCC(=O)OC1CC2CC(C1)CC(C(=O)N/N=C/c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H23F3N2O3/c1-12(26)28-18-9-14-6-15(10-18)8-16(7-14)19(27)25-24-11-13-2-4-17(5-3-13)20(21,22)23/h2-5,11,14-16,18H,6-10H2,1H3,(H,25,27)/b24-11+
InChIKeyVKBQFNWELSDBLJ-BHGWPJFGSA-N
XLogP3.91
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 [7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate?
The IUPAC name of [7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate (CID 155294857) is [7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate.
What is the SMILES notation for [7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate?
The canonical SMILES for [7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate is CC(=O)OC1CC2CC(C1)CC(C(=O)N/N=C/c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of [7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate?
The InChIKey is VKBQFNWELSDBLJ-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-12(26)28-18-9-14-6-15(10-18)8-16(7-14)19(27)25-24-11-13-2-4-17(5-3-13)20(21,22)23/h2-5,11,14-16,18H,6-10H2,1H3,(H,25,27)/b24-11+.
What are the key properties of [7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate?
[7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate has a molecular weight of 396.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-3-bicyclo[3.3.1]nonanyl] acetate is sourced from PubChem (CID 155294857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).