2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone

C21H21F3N2O3 — CID 108535738

IUPAC2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)c1C
InChIInChI=1S/C21H21F3N2O3/c1-13-4-3-5-17(14(13)2)29-12-18(27)25-8-10-26(11-9-25)21(28)15-6-7-16(22)20(24)19(15)23/h3-7H,8-12H2,1-2H3
InChIKeyKARWFBRMYXUONP-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.08
Rot. Bonds4

About 2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone

2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 108535738) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
PubChem CID108535738
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)c1C
InChIInChI=1S/C21H21F3N2O3/c1-13-4-3-5-17(14(13)2)29-12-18(27)25-8-10-26(11-9-25)21(28)15-6-7-16(22)20(24)19(15)23/h3-7H,8-12H2,1-2H3
InChIKeyKARWFBRMYXUONP-UHFFFAOYSA-N
XLogP3.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 108533699
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546530
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108546567
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108535718
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277
N-[3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]phenyl]acetamide
CID 35005648
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39712313

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone (CID 108535738) is 2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is KARWFBRMYXUONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-13-4-3-5-17(14(13)2)29-12-18(27)25-8-10-26(11-9-25)21(28)15-6-7-16(22)20(24)19(15)23/h3-7H,8-12H2,1-2H3.
What are the key properties of 2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone?
2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 406.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108535738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).