1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone

C17H20FN3O2 — CID 125009382

IUPAC1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone
SMILESCc1cn(C)c([C@H]2CCN(C(=O)COc3cccc(F)c3)C2)n1
InChIInChI=1S/C17H20FN3O2/c1-12-9-20(2)17(19-12)13-6-7-21(10-13)16(22)11-23-15-5-3-4-14(18)8-15/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t13-/m0/s1
InChIKeyVBYWJXBRSFUFTC-ZDUSSCGKSA-N
MW317.36 g/mol
LogP2.26
Rot. Bonds4

About 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone

1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone (PubChem CID 125009382) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone
PubChem CID125009382
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone
SMILESCc1cn(C)c([C@H]2CCN(C(=O)COc3cccc(F)c3)C2)n1
InChIInChI=1S/C17H20FN3O2/c1-12-9-20(2)17(19-12)13-6-7-21(10-13)16(22)11-23-15-5-3-4-14(18)8-15/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t13-/m0/s1
InChIKeyVBYWJXBRSFUFTC-ZDUSSCGKSA-N
XLogP2.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone with MolForge

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Related Compounds

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone
CID 135092043
2-(3-fluorophenoxy)-1-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 154837948
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 124974580
1-[2-(3-fluorophenoxy)acetyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55808746
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 120817079
2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124973256
2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 127249524
2-(4-fluorophenoxy)-1-[3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethanone
CID 83275831
2-(3-fluorophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260737
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 110261465
1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831469
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 124959107

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone (CID 125009382) is 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone is Cc1cn(C)c([C@H]2CCN(C(=O)COc3cccc(F)c3)C2)n1.
What is the InChIKey of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone?
The InChIKey is VBYWJXBRSFUFTC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-12-9-20(2)17(19-12)13-6-7-21(10-13)16(22)11-23-15-5-3-4-14(18)8-15/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone?
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone has a molecular weight of 317.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone is sourced from PubChem (CID 125009382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).