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

C21H14F3N2O+ — CID 162767918

IUPACN-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
SMILESO=C(N[n+]1ccccc1)c1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H13F3N2O/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/h1-3,6-15H/p+1
InChIKeyHKDKGMCNHRRPNU-UHFFFAOYSA-O
MW367.35 g/mol
LogP3.78
Rot. Bonds2

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

N-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide (PubChem CID 162767918) has the molecular formula C21H14F3N2O+ and a molecular weight of 367.35 g/mol. Its IUPAC name is N-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
PubChem CID162767918
Molecular FormulaC21H14F3N2O+
Molecular Weight367.35 g/mol
Exact Mass367.11
IUPAC NameN-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
SMILESO=C(N[n+]1ccccc1)c1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H13F3N2O/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/h1-3,6-15H/p+1
InChIKeyHKDKGMCNHRRPNU-UHFFFAOYSA-O
XLogP3.78
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
N-pyrazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzamide
CID 166006262
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709
1-[[4-(trifluoromethyl)benzoyl]amino]cyclopropane-1-carboxylic acid
CID 65451385
3-phenyl-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 156695258
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
CID 90551871
CID 161391832
CID 161391832
N-(2-phenylpropan-2-yl)-4-(trifluoromethyl)benzamide
CID 113091749
3-chloro-N-pyridin-1-ium-1-ylbenzamide
CID 22748925
N-(3-phenylprop-2-ynyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51332685

Frequently Asked Questions

What is the IUPAC name of N-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide (CID 162767918) is N-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide is O=C(N[n+]1ccccc1)c1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide?
The InChIKey is HKDKGMCNHRRPNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13F3N2O/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/h1-3,6-15H/p+1.
What are the key properties of N-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide?
N-pyridin-1-ium-1-yl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide has a molecular weight of 367.35 g/mol, XLogP of 3.78, 2 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-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 162767918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).