1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone

C18H24F2N2O2 — CID 56884222

IUPAC1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@H]2CC[C@@H](Cc3ccc(F)c(F)c3)O2)CC1
InChIInChI=1S/C18H24F2N2O2/c1-13(23)22-8-6-21(7-9-22)12-16-4-3-15(24-16)10-14-2-5-17(19)18(20)11-14/h2,5,11,15-16H,3-4,6-10,12H2,1H3/t15-,16+/m0/s1
InChIKeyLUNJZNWPTCBYBY-JKSUJKDBSA-N
MW338.40 g/mol
LogP2.22
Rot. Bonds4

About 1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 56884222) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID56884222
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@H]2CC[C@@H](Cc3ccc(F)c(F)c3)O2)CC1
InChIInChI=1S/C18H24F2N2O2/c1-13(23)22-8-6-21(7-9-22)12-16-4-3-15(24-16)10-14-2-5-17(19)18(20)11-14/h2,5,11,15-16H,3-4,6-10,12H2,1H3/t15-,16+/m0/s1
InChIKeyLUNJZNWPTCBYBY-JKSUJKDBSA-N
XLogP2.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-hydroxyethanone
CID 122138939
3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 122065991
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone
CID 166404020
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846496
2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 35269920
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
3-cyclopentyl-1-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 78857174
1-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-4-ylethanone
CID 68937211
4-(cyclobutylmethyl)-1,2-difluorobenzene
CID 58414524
1-[4-(4-fluoro-3-methylanilino)piperidin-1-yl]ethanone
CID 62810559
N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139491268

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone (CID 56884222) is 1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C[C@H]2CC[C@@H](Cc3ccc(F)c(F)c3)O2)CC1.
What is the InChIKey of 1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is LUNJZNWPTCBYBY-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24F2N2O2/c1-13(23)22-8-6-21(7-9-22)12-16-4-3-15(24-16)10-14-2-5-17(19)18(20)11-14/h2,5,11,15-16H,3-4,6-10,12H2,1H3/t15-,16+/m0/s1.
What are the key properties of 1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 338.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56884222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).