[3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C21H23F3N2O3 — CID 55997430

IUPAC[3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOCCOc1cccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H23F3N2O3/c1-28-12-13-29-19-7-2-4-16(14-19)20(27)26-10-8-25(9-11-26)18-6-3-5-17(15-18)21(22,23)24/h2-7,14-15H,8-13H2,1H3
InChIKeyCMGWVTIJWPIDQG-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.69
Rot. Bonds6

About [3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 55997430) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is [3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID55997430
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name[3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOCCOc1cccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H23F3N2O3/c1-28-12-13-29-19-7-2-4-16(14-19)20(27)26-10-8-25(9-11-26)18-6-3-5-17(15-18)21(22,23)24/h2-7,14-15H,8-13H2,1H3
InChIKeyCMGWVTIJWPIDQG-UHFFFAOYSA-N
XLogP3.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
[3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30757545
(4-phenylpiperazin-1-yl)-(3-propoxyphenyl)methanone
CID 17175869
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
[4-(3-methoxyphenyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 31911957
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38336448
(3-methoxyphenyl)-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 67310297
3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
CID 22399263
3-(3,4-dimethylphenoxy)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 55747101
2-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 120986261

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 55997430) is [3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COCCOc1cccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of [3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is CMGWVTIJWPIDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-28-12-13-29-19-7-2-4-16(14-19)20(27)26-10-8-25(9-11-26)18-6-3-5-17(15-18)21(22,23)24/h2-7,14-15H,8-13H2,1H3.
What are the key properties of [3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 408.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55997430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).