3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one

C20H26ClFN2O3 — CID 55774343

IUPAC3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCOc1ccc(F)cc1Cl)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C20H26ClFN2O3/c21-17-14-16(22)5-6-18(17)27-12-7-19(25)23-8-10-24(11-9-23)20(26)13-15-3-1-2-4-15/h5-6,14-15H,1-4,7-13H2
InChIKeyXUMBVMUNJRMVKW-UHFFFAOYSA-N
MW396.89 g/mol
LogP3.50
Rot. Bonds6

About 3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one

3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one (PubChem CID 55774343) has the molecular formula C20H26ClFN2O3 and a molecular weight of 396.89 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
PubChem CID55774343
Molecular FormulaC20H26ClFN2O3
Molecular Weight396.89 g/mol
Exact Mass396.16
IUPAC Name3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCOc1ccc(F)cc1Cl)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C20H26ClFN2O3/c21-17-14-16(22)5-6-18(17)27-12-7-19(25)23-8-10-24(11-9-23)20(26)13-15-3-1-2-4-15/h5-6,14-15H,1-4,7-13H2
InChIKeyXUMBVMUNJRMVKW-UHFFFAOYSA-N
XLogP3.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one
CID 166254986
3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 95335573
3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124612980
3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 55772570
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
3-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647198
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
2-(2-chloro-4-fluorophenoxy)-1-cyclohexylethanone
CID 115578096
2-cyclopentyl-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9302375
2-(2-chloro-4-fluorophenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 78767331
[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]methanol
CID 111463147

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one (CID 55774343) is 3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one is O=C(CCOc1ccc(F)cc1Cl)N1CCN(C(=O)CC2CCCC2)CC1.
What is the InChIKey of 3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one?
The InChIKey is XUMBVMUNJRMVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN2O3/c21-17-14-16(22)5-6-18(17)27-12-7-19(25)23-8-10-24(11-9-23)20(26)13-15-3-1-2-4-15/h5-6,14-15H,1-4,7-13H2.
What are the key properties of 3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one?
3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one has a molecular weight of 396.89 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55774343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).