2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one

C18H26FN3O2 — CID 120997590

IUPAC2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H26FN3O2/c1-18(2,24-16-5-3-14(19)4-6-16)17(23)22-10-7-15(13-22)21-11-8-20-9-12-21/h3-6,15,20H,7-13H2,1-2H3
InChIKeyQDMBDIFNGFZYMN-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.49
Rot. Bonds4

About 2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one

2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 120997590) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
PubChem CID120997590
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H26FN3O2/c1-18(2,24-16-5-3-14(19)4-6-16)17(23)22-10-7-15(13-22)21-11-8-20-9-12-21/h3-6,15,20H,7-13H2,1-2H3
InChIKeyQDMBDIFNGFZYMN-UHFFFAOYSA-N
XLogP1.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 60956642
2-(4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997837
2-(4-fluorophenoxy)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 43403393
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 120996743
2,2-dimethyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120996566
methyl 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]piperidine-4-carboxylate
CID 86977288
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
2-(4-chlorophenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120996904
2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178554
2-cyclopentyl-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120994540
4-[2-(4-fluorophenoxy)-2-methylpropanoyl]piperazin-2-one
CID 60656740
tert-butyl 3-piperazin-1-ylpyrrolidine-1-carboxylate
CID 53216205

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one (CID 120997590) is 2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one is CC(C)(Oc1ccc(F)cc1)C(=O)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is QDMBDIFNGFZYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-18(2,24-16-5-3-14(19)4-6-16)17(23)22-10-7-15(13-22)21-11-8-20-9-12-21/h3-6,15,20H,7-13H2,1-2H3.
What are the key properties of 2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 335.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 120997590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).