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

C23H24F2N2O5 — CID 71785044

IUPAC4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid
SMILESN#Cc1ccc(COCC2CCN(Cc3ccc(F)c(F)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H22F2N2O.C2H2O4/c22-20-6-5-19(11-21(20)23)13-25-9-7-18(8-10-25)15-26-14-17-3-1-16(12-24)2-4-17;3-1(4)2(5)6/h1-6,11,18H,7-10,13-15H2;(H,3,4)(H,5,6)
InChIKeyNYDKOYDPPBRYMS-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.42
Rot. Bonds6

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

4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid (PubChem CID 71785044) has the molecular formula C23H24F2N2O5 and a molecular weight of 446.45 g/mol. Its IUPAC name is 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid.

Molecular Properties

Compound Name4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid
PubChem CID71785044
Molecular FormulaC23H24F2N2O5
Molecular Weight446.45 g/mol
Exact Mass446.17
IUPAC Name4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid
SMILESN#Cc1ccc(COCC2CCN(Cc3ccc(F)c(F)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H22F2N2O.C2H2O4/c22-20-6-5-19(11-21(20)23)13-25-9-7-18(8-10-25)15-26-14-17-3-1-16(12-24)2-4-17;3-1(4)2(5)6/h1-6,11,18H,7-10,13-15H2;(H,3,4)(H,5,6)
InChIKeyNYDKOYDPPBRYMS-UHFFFAOYSA-N
XLogP3.42
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.42
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 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid?
The IUPAC name of 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid (CID 71785044) is 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid.
What is the SMILES notation for 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid?
The canonical SMILES for 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid is N#Cc1ccc(COCC2CCN(Cc3ccc(F)c(F)c3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid?
The InChIKey is NYDKOYDPPBRYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O.C2H2O4/c22-20-6-5-19(11-21(20)23)13-25-9-7-18(8-10-25)15-26-14-17-3-1-16(12-24)2-4-17;3-1(4)2(5)6/h1-6,11,18H,7-10,13-15H2;(H,3,4)(H,5,6).
What are the key properties of 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid?
4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid has a molecular weight of 446.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid is sourced from PubChem (CID 71785044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).