2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid

C25H26F3N3O6 — CID 71785004

IUPAC2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid
SMILESN#Cc1ccc(COCC2CCN(CC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H24F3N3O2.C2H2O4/c24-23(25,26)20-5-7-21(8-6-20)28-22(30)14-29-11-9-19(10-12-29)16-31-15-18-3-1-17(13-27)2-4-18;3-1(4)2(5)6/h1-8,19H,9-12,14-16H2,(H,28,30);(H,3,4)(H,5,6)
InChIKeyISHOHAJXDFXPSL-UHFFFAOYSA-N
MW521.49 g/mol
LogP3.60
Rot. Bonds7

About 2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid

2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid (PubChem CID 71785004) has the molecular formula C25H26F3N3O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid
PubChem CID71785004
Molecular FormulaC25H26F3N3O6
Molecular Weight521.49 g/mol
Exact Mass521.18
IUPAC Name2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid
SMILESN#Cc1ccc(COCC2CCN(CC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H24F3N3O2.C2H2O4/c24-23(25,26)20-5-7-21(8-6-20)28-22(30)14-29-11-9-19(10-12-29)16-31-15-18-3-1-17(13-27)2-4-18;3-1(4)2(5)6/h1-8,19H,9-12,14-16H2,(H,28,30);(H,3,4)(H,5,6)
InChIKeyISHOHAJXDFXPSL-UHFFFAOYSA-N
XLogP3.60
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]acetamide
CID 71785007
N-(4-cyanophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 43246133
N-(4-cyanophenyl)-2-[4-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63248740
2-(4-aminopiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119907372
4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid
CID 71784998
4-[(4-fluorophenyl)methoxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 71784917
N-(4-cyanophenyl)-2-(3-ethylpyrrolidin-1-yl)acetamide
CID 112698282
4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid
CID 71785030
N-(4-cyanophenyl)-2-(3-hydroxypiperidin-1-yl)acetamide
CID 60642377
N-(4-cyanophenyl)-2-piperidin-1-ylacetamide
CID 2697414
N-(4-cyanophenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 103533438
N-(4-cyanophenyl)-2-(3,4-dimethylpiperidin-1-yl)acetamide
CID 115873454

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid?
The IUPAC name of 2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid (CID 71785004) is 2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid is N#Cc1ccc(COCC2CCN(CC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid?
The InChIKey is ISHOHAJXDFXPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2.C2H2O4/c24-23(25,26)20-5-7-21(8-6-20)28-22(30)14-29-11-9-19(10-12-29)16-31-15-18-3-1-17(13-27)2-4-18;3-1(4)2(5)6/h1-8,19H,9-12,14-16H2,(H,28,30);(H,3,4)(H,5,6).
What are the key properties of 2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid?
2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid has a molecular weight of 521.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid is sourced from PubChem (CID 71785004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).