1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone

C20H28F2N2O — CID 45184111

IUPAC1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCCC(CCc3ccc(F)cc3F)C2)CC1
InChIInChI=1S/C20H28F2N2O/c1-15(25)23-11-8-19(9-12-23)24-10-2-3-16(14-24)4-5-17-6-7-18(21)13-20(17)22/h6-7,13,16,19H,2-5,8-12,14H2,1H3
InChIKeyLMSOKYBLMSNHCO-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.62
Rot. Bonds4

About 1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone

1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 45184111) has the molecular formula C20H28F2N2O and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone
PubChem CID45184111
Molecular FormulaC20H28F2N2O
Molecular Weight350.45 g/mol
Exact Mass350.22
IUPAC Name1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCCC(CCc3ccc(F)cc3F)C2)CC1
InChIInChI=1S/C20H28F2N2O/c1-15(25)23-11-8-19(9-12-23)24-10-2-3-16(14-24)4-5-17-6-7-18(21)13-20(17)22/h6-7,13,16,19H,2-5,8-12,14H2,1H3
InChIKeyLMSOKYBLMSNHCO-UHFFFAOYSA-N
XLogP3.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone (CID 45184111) is 1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2CCCC(CCc3ccc(F)cc3F)C2)CC1.
What is the InChIKey of 1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is LMSOKYBLMSNHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O/c1-15(25)23-11-8-19(9-12-23)24-10-2-3-16(14-24)4-5-17-6-7-18(21)13-20(17)22/h6-7,13,16,19H,2-5,8-12,14H2,1H3.
What are the key properties of 1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone?
1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 350.45 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 45184111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).