3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine

C18H23F2N3 — CID 45227951

IUPAC3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
SMILESCn1cc(CN2CCCC(CCc3ccc(F)cc3F)C2)cn1
InChIInChI=1S/C18H23F2N3/c1-22-11-15(10-21-22)13-23-8-2-3-14(12-23)4-5-16-6-7-17(19)9-18(16)20/h6-7,9-11,14H,2-5,8,12-13H2,1H3
InChIKeyXETJDGVDXPQSIJ-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.54
Rot. Bonds5

About 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine

3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine (PubChem CID 45227951) has the molecular formula C18H23F2N3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
PubChem CID45227951
Molecular FormulaC18H23F2N3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
SMILESCn1cc(CN2CCCC(CCc3ccc(F)cc3F)C2)cn1
InChIInChI=1S/C18H23F2N3/c1-22-11-15(10-21-22)13-23-8-2-3-14(12-23)4-5-16-6-7-17(19)9-18(16)20/h6-7,9-11,14H,2-5,8,12-13H2,1H3
InChIKeyXETJDGVDXPQSIJ-UHFFFAOYSA-N
XLogP3.54
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The IUPAC name of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine (CID 45227951) is 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine is Cn1cc(CN2CCCC(CCc3ccc(F)cc3F)C2)cn1.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The InChIKey is XETJDGVDXPQSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3/c1-22-11-15(10-21-22)13-23-8-2-3-14(12-23)4-5-16-6-7-17(19)9-18(16)20/h6-7,9-11,14H,2-5,8,12-13H2,1H3.
What are the key properties of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine has a molecular weight of 319.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine is sourced from PubChem (CID 45227951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).