2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C23H28BrFN2O4 — CID 69299058

IUPAC2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCOc1cc(OC)c(Br)c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c1
InChIInChI=1S/C23H28BrFN2O4/c1-15-12-27(16(2)11-26(15)13-17-5-7-18(25)8-6-17)22(28)14-31-21-10-19(29-3)9-20(30-4)23(21)24/h5-10,15-16H,11-14H2,1-4H3/t15-,16+/m1/s1
InChIKeyUFODFFCQQKISNQ-CVEARBPZSA-N
MW495.39 g/mol
LogP4.11
Rot. Bonds7

About 2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 69299058) has the molecular formula C23H28BrFN2O4 and a molecular weight of 495.39 g/mol. Its IUPAC name is 2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID69299058
Molecular FormulaC23H28BrFN2O4
Molecular Weight495.39 g/mol
Exact Mass494.12
IUPAC Name2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCOc1cc(OC)c(Br)c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c1
InChIInChI=1S/C23H28BrFN2O4/c1-15-12-27(16(2)11-26(15)13-17-5-7-18(25)8-6-17)22(28)14-31-21-10-19(29-3)9-20(30-4)23(21)24/h5-10,15-16H,11-14H2,1-4H3/t15-,16+/m1/s1
InChIKeyUFODFFCQQKISNQ-CVEARBPZSA-N
XLogP4.11
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 57157068
2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299269
2-(2-bromo-4,5-difluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69298591
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(hydroxymethyl)-2-methoxyphenoxy]ethanone
CID 54273953
methyl 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate
CID 69295613
methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate
CID 69297047
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54306627
2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54460795
2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde
CID 22264698
4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzaldehyde
CID 22264317
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22265150
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 69299058) is 2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is COc1cc(OC)c(Br)c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c1.
What is the InChIKey of 2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is UFODFFCQQKISNQ-CVEARBPZSA-N. The full InChI is InChI=1S/C23H28BrFN2O4/c1-15-12-27(16(2)11-26(15)13-17-5-7-18(25)8-6-17)22(28)14-31-21-10-19(29-3)9-20(30-4)23(21)24/h5-10,15-16H,11-14H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of 2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 495.39 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 69299058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).