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

C19H18F3N2O+ — CID 2117129

IUPAC2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(C[NH+]1CC=C(c2ccccc2)CC1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H17F3N2O/c20-15-6-7-16(19(22)18(15)21)23-17(25)12-24-10-8-14(9-11-24)13-4-2-1-3-5-13/h1-8H,9-12H2,(H,23,25)/p+1
InChIKeyHCUYCOFETTUEMB-UHFFFAOYSA-O
MW347.36 g/mol
LogP2.41
Rot. Bonds4

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

2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 2117129) has the molecular formula C19H18F3N2O+ and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID2117129
Molecular FormulaC19H18F3N2O+
Molecular Weight347.36 g/mol
Exact Mass347.14
IUPAC Name2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(C[NH+]1CC=C(c2ccccc2)CC1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H17F3N2O/c20-15-6-7-16(19(22)18(15)21)23-17(25)12-24-10-8-14(9-11-24)13-4-2-1-3-5-13/h1-8H,9-12H2,(H,23,25)/p+1
InChIKeyHCUYCOFETTUEMB-UHFFFAOYSA-O
XLogP2.41
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759451
N-(2-bromophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759524
N-(4-chlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759457
ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8759498
N-(5-chloro-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 7873618
N'-acetyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetohydrazide
CID 8555130
N-(3,4-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759293
N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759540
N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
CID 8758997
N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759007
2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8759635
(2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide
CID 8754290

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide (CID 2117129) is 2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide is O=C(C[NH+]1CC=C(c2ccccc2)CC1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is HCUYCOFETTUEMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17F3N2O/c20-15-6-7-16(19(22)18(15)21)23-17(25)12-24-10-8-14(9-11-24)13-4-2-1-3-5-13/h1-8H,9-12H2,(H,23,25)/p+1.
What are the key properties of 2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide?
2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 347.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 2117129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).