1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone

C19H27F2N3O — CID 166623282

IUPAC1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2CCC(Cc3cc(F)cc(F)c3)C2)CC1
InChIInChI=1S/C19H27F2N3O/c1-2-22-5-7-23(8-6-22)14-19(25)24-4-3-15(13-24)9-16-10-17(20)12-18(21)11-16/h10-12,15H,2-9,13-14H2,1H3
InChIKeyVLKNHMXWAYBKDG-UHFFFAOYSA-N
MW351.44 g/mol
LogP1.99
Rot. Bonds5

About 1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone

1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 166623282) has the molecular formula C19H27F2N3O and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
PubChem CID166623282
Molecular FormulaC19H27F2N3O
Molecular Weight351.44 g/mol
Exact Mass351.21
IUPAC Name1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2CCC(Cc3cc(F)cc(F)c3)C2)CC1
InChIInChI=1S/C19H27F2N3O/c1-2-22-5-7-23(8-6-22)14-19(25)24-4-3-15(13-24)9-16-10-17(20)12-18(21)11-16/h10-12,15H,2-9,13-14H2,1H3
InChIKeyVLKNHMXWAYBKDG-UHFFFAOYSA-N
XLogP1.99
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylpiperidin-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995596
(1-aminocyclobutyl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171712189
2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97132995
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 166618342
1-[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone
CID 166623031
[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid
CID 171709578
1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 653752
2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166616117
3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 166615901
1-(azepan-1-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 60502254
ethane;1-(4-ethylpiperazin-1-yl)-2-(4-ethylpiperidin-1-yl)ethanone
CID 162725519
3-[[(3R)-1-[2-(azepan-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95711699

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone (CID 166623282) is 1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(CC(=O)N2CCC(Cc3cc(F)cc(F)c3)C2)CC1.
What is the InChIKey of 1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is VLKNHMXWAYBKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O/c1-2-22-5-7-23(8-6-22)14-19(25)24-4-3-15(13-24)9-16-10-17(20)12-18(21)11-16/h10-12,15H,2-9,13-14H2,1H3.
What are the key properties of 1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 351.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 166623282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).