oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile

C24H25F3N2O5 — CID 71785028

IUPACoxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile
SMILESN#Cc1ccc(COCC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H23F3N2O.C2H2O4/c23-22(24,25)21-3-1-2-20(12-21)14-27-10-8-19(9-11-27)16-28-15-18-6-4-17(13-26)5-7-18;3-1(4)2(5)6/h1-7,12,19H,8-11,14-16H2;(H,3,4)(H,5,6)
InChIKeyPMKKCVHOAOQLHO-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.16
Rot. Bonds6

About oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile

oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile (PubChem CID 71785028) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile.

Molecular Properties

Compound Nameoxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile
PubChem CID71785028
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Nameoxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile
SMILESN#Cc1ccc(COCC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H23F3N2O.C2H2O4/c23-22(24,25)21-3-1-2-20(12-21)14-27-10-8-19(9-11-27)16-28-15-18-6-4-17(13-26)5-7-18;3-1(4)2(5)6/h1-7,12,19H,8-11,14-16H2;(H,3,4)(H,5,6)
InChIKeyPMKKCVHOAOQLHO-UHFFFAOYSA-N
XLogP4.16
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile?
The IUPAC name of oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile (CID 71785028) is oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile.
What is the SMILES notation for oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile?
The canonical SMILES for oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile is N#Cc1ccc(COCC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile?
The InChIKey is PMKKCVHOAOQLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O.C2H2O4/c23-22(24,25)21-3-1-2-20(12-21)14-27-10-8-19(9-11-27)16-28-15-18-6-4-17(13-26)5-7-18;3-1(4)2(5)6/h1-7,12,19H,8-11,14-16H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile?
oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile has a molecular weight of 478.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;4-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxymethyl]benzonitrile is sourced from PubChem (CID 71785028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).