2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C25H31FN2O5 — CID 69298456

IUPAC2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCOc1cc(C(C)=O)cc(OC)c1OCC(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C25H31FN2O5/c1-16-13-28(17(2)12-27(16)14-19-6-8-21(26)9-7-19)24(30)15-33-25-22(31-4)10-20(18(3)29)11-23(25)32-5/h6-11,16-17H,12-15H2,1-5H3/t16-,17+/m1/s1
InChIKeySRYAAINKKQTEOD-SJORKVTESA-N
MW458.53 g/mol
LogP3.55
Rot. Bonds8

About 2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 69298456) has the molecular formula C25H31FN2O5 and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID69298456
Molecular FormulaC25H31FN2O5
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCOc1cc(C(C)=O)cc(OC)c1OCC(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C25H31FN2O5/c1-16-13-28(17(2)12-27(16)14-19-6-8-21(26)9-7-19)24(30)15-33-25-22(31-4)10-20(18(3)29)11-23(25)32-5/h6-11,16-17H,12-15H2,1-5H3/t16-,17+/m1/s1
InChIKeySRYAAINKKQTEOD-SJORKVTESA-N
XLogP3.55
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid
CID 54203853
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(hydroxymethyl)-2-methoxyphenoxy]ethanone
CID 54273953
2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299269
2-(4-acetylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297277
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54306627
2-(2,6-dichloro-4-fluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 142644957
methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 54221201
methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264021
2-(4-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 57157068
2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,4-dimethoxybenzoic acid
CID 22264201
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone
CID 22264834
2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299058

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 69298456) is 2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is COc1cc(C(C)=O)cc(OC)c1OCC(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of 2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is SRYAAINKKQTEOD-SJORKVTESA-N. The full InChI is InChI=1S/C25H31FN2O5/c1-16-13-28(17(2)12-27(16)14-19-6-8-21(26)9-7-19)24(30)15-33-25-22(31-4)10-20(18(3)29)11-23(25)32-5/h6-11,16-17H,12-15H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of 2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 458.53 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 69298456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).