N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide

C21H16F3N2O+ — CID 162767922

IUPACN-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide
SMILESO=C(N[n+]1ccccc1)c1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H15F3N2O/c22-21(23,24)19-12-8-17(9-13-19)5-4-16-6-10-18(11-7-16)20(27)25-26-14-2-1-3-15-26/h1-15H/p+1/b5-4+
InChIKeyMIYMCEIJFKADOL-SNAWJCMRSA-O
MW369.37 g/mol
LogP4.55
Rot. Bonds4

About N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide

N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide (PubChem CID 162767922) has the molecular formula C21H16F3N2O+ and a molecular weight of 369.37 g/mol. Its IUPAC name is N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide.

Molecular Properties

Compound NameN-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide
PubChem CID162767922
Molecular FormulaC21H16F3N2O+
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC NameN-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide
SMILESO=C(N[n+]1ccccc1)c1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H15F3N2O/c22-21(23,24)19-12-8-17(9-13-19)5-4-16-6-10-18(11-7-16)20(27)25-26-14-2-1-3-15-26/h1-15H/p+1/b5-4+
InChIKeyMIYMCEIJFKADOL-SNAWJCMRSA-O
XLogP4.55
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide?
The IUPAC name of N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide (CID 162767922) is N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide.
What is the SMILES notation for N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide?
The canonical SMILES for N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide is O=C(N[n+]1ccccc1)c1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide?
The InChIKey is MIYMCEIJFKADOL-SNAWJCMRSA-O. The full InChI is InChI=1S/C21H15F3N2O/c22-21(23,24)19-12-8-17(9-13-19)5-4-16-6-10-18(11-7-16)20(27)25-26-14-2-1-3-15-26/h1-15H/p+1/b5-4+.
What are the key properties of N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide?
N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide has a molecular weight of 369.37 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-1-ium-1-yl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide is sourced from PubChem (CID 162767922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).