N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide

C19H19ClFN2O+ — CID 8759451

IUPACN-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CC=C(c2ccccc2)CC1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H18ClFN2O/c20-16-6-7-18(17(21)12-16)22-19(24)13-23-10-8-15(9-11-23)14-4-2-1-3-5-14/h1-8,12H,9-11,13H2,(H,22,24)/p+1
InChIKeyLNBGVBOXISOWNG-UHFFFAOYSA-O
MW345.83 g/mol
LogP2.79
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide

N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide (PubChem CID 8759451) has the molecular formula C19H19ClFN2O+ and a molecular weight of 345.83 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
PubChem CID8759451
Molecular FormulaC19H19ClFN2O+
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CC=C(c2ccccc2)CC1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H18ClFN2O/c20-16-6-7-18(17(21)12-16)22-19(24)13-23-10-8-15(9-11-23)14-4-2-1-3-5-14/h1-8,12H,9-11,13H2,(H,22,24)/p+1
InChIKeyLNBGVBOXISOWNG-UHFFFAOYSA-O
XLogP2.79
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 2117129
N-(4-chlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759457
N-(5-chloro-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 7873618
N-(2-bromophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759524
N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759007
N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759540
N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092
ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8759498
N'-acetyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetohydrazide
CID 8555130
N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
CID 8758997
N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7949059
N-(4-chloro-2-fluorophenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2474971

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide (CID 8759451) is N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide is O=C(C[NH+]1CC=C(c2ccccc2)CC1)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The InChIKey is LNBGVBOXISOWNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18ClFN2O/c20-16-6-7-18(17(21)12-16)22-19(24)13-23-10-8-15(9-11-23)14-4-2-1-3-5-14/h1-8,12H,9-11,13H2,(H,22,24)/p+1.
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide has a molecular weight of 345.83 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8759451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).