3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid

C18H19F2NO3 — CID 138032661

IUPAC3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CN1CCC(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C18H19F2NO3/c19-15-3-1-2-13(16(15)20)10-12-4-7-21(8-5-12)11-14-6-9-24-17(14)18(22)23/h1-3,6,9,12H,4-5,7-8,10-11H2,(H,22,23)
InChIKeyYQNXSDYOEIBYTB-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.71
Rot. Bonds5

About 3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid

3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 138032661) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid
PubChem CID138032661
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CN1CCC(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C18H19F2NO3/c19-15-3-1-2-13(16(15)20)10-12-4-7-21(8-5-12)11-14-6-9-24-17(14)18(22)23/h1-3,6,9,12H,4-5,7-8,10-11H2,(H,22,23)
InChIKeyYQNXSDYOEIBYTB-UHFFFAOYSA-N
XLogP3.71
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid (CID 138032661) is 3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid is O=C(O)c1occc1CN1CCC(Cc2cccc(F)c2F)CC1.
What is the InChIKey of 3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is YQNXSDYOEIBYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO3/c19-15-3-1-2-13(16(15)20)10-12-4-7-21(8-5-12)11-14-6-9-24-17(14)18(22)23/h1-3,6,9,12H,4-5,7-8,10-11H2,(H,22,23).
What are the key properties of 3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid?
3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 335.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 138032661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).