1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone

C23H26Br3FN2O2 — CID 22265150

IUPAC1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
SMILESCc1c(Br)c(C)c(Br)c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c1Br
InChIInChI=1S/C23H26Br3FN2O2/c1-13-10-29(14(2)9-28(13)11-17-5-7-18(27)8-6-17)19(30)12-31-23-21(25)15(3)20(24)16(4)22(23)26/h5-8,13-14H,9-12H2,1-4H3
InChIKeyWTPAJXBGZVBBGD-UHFFFAOYSA-N
MW621.18 g/mol
LogP6.23
Rot. Bonds5

About 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone

1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone (PubChem CID 22265150) has the molecular formula C23H26Br3FN2O2 and a molecular weight of 621.18 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
PubChem CID22265150
Molecular FormulaC23H26Br3FN2O2
Molecular Weight621.18 g/mol
Exact Mass617.95
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
SMILESCc1c(Br)c(C)c(Br)c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c1Br
InChIInChI=1S/C23H26Br3FN2O2/c1-13-10-29(14(2)9-28(13)11-17-5-7-18(27)8-6-17)19(30)12-31-23-21(25)15(3)20(24)16(4)22(23)26/h5-8,13-14H,9-12H2,1-4H3
InChIKeyWTPAJXBGZVBBGD-UHFFFAOYSA-N
XLogP6.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.18
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone (CID 22265150) is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone is Cc1c(Br)c(C)c(Br)c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c1Br.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone?
The InChIKey is WTPAJXBGZVBBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Br3FN2O2/c1-13-10-29(14(2)9-28(13)11-17-5-7-18(27)8-6-17)19(30)12-31-23-21(25)15(3)20(24)16(4)22(23)26/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone?
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone has a molecular weight of 621.18 g/mol, XLogP of 6.23, 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-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone is sourced from PubChem (CID 22265150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).