1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone

C21H22F4N2O2 — CID 22263746

IUPAC1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone
SMILESCC1CN(C(=O)COc2cc(F)c(F)cc2F)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H22F4N2O2/c1-13-10-27(14(2)9-26(13)11-15-3-5-16(22)6-4-15)21(28)12-29-20-8-18(24)17(23)7-19(20)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyLPOCMHSAQXPEAJ-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.74
Rot. Bonds5

About 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone

1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone (PubChem CID 22263746) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone
PubChem CID22263746
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone
SMILESCC1CN(C(=O)COc2cc(F)c(F)cc2F)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H22F4N2O2/c1-13-10-27(14(2)9-26(13)11-15-3-5-16(22)6-4-15)21(28)12-29-20-8-18(24)17(23)7-19(20)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyLPOCMHSAQXPEAJ-UHFFFAOYSA-N
XLogP3.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone (CID 22263746) is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone is CC1CN(C(=O)COc2cc(F)c(F)cc2F)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone?
The InChIKey is LPOCMHSAQXPEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-13-10-27(14(2)9-26(13)11-15-3-5-16(22)6-4-15)21(28)12-29-20-8-18(24)17(23)7-19(20)25/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone?
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone has a molecular weight of 410.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone is sourced from PubChem (CID 22263746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).