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

C25H31FN2O5 — CID 69299269

IUPAC2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCOc1cc(OC)c(C(C)=O)c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c1
InChIInChI=1S/C25H31FN2O5/c1-16-13-28(17(2)12-27(16)14-19-6-8-20(26)9-7-19)24(30)15-33-23-11-21(31-4)10-22(32-5)25(23)18(3)29/h6-11,16-17H,12-15H2,1-5H3/t16-,17+/m1/s1
InChIKeyJSTCCESIYYFFJN-SJORKVTESA-N
MW458.53 g/mol
LogP3.55
Rot. Bonds8

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

2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 69299269) has the molecular formula C25H31FN2O5 and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID69299269
Molecular FormulaC25H31FN2O5
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCOc1cc(OC)c(C(C)=O)c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c1
InChIInChI=1S/C25H31FN2O5/c1-16-13-28(17(2)12-27(16)14-19-6-8-20(26)9-7-19)24(30)15-33-23-11-21(31-4)10-22(32-5)25(23)18(3)29/h6-11,16-17H,12-15H2,1-5H3/t16-,17+/m1/s1
InChIKeyJSTCCESIYYFFJN-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

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Related Compounds

2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299058
2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69298456
2-(4-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 57157068
methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate
CID 69297047
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(hydroxymethyl)-2-methoxyphenoxy]ethanone
CID 54273953
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54306627
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
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone
CID 22263746
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone
CID 69298438
4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid
CID 54203853

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 69299269) is 2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is COc1cc(OC)c(C(C)=O)c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c1.
What is the InChIKey of 2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is JSTCCESIYYFFJN-SJORKVTESA-N. The full InChI is InChI=1S/C25H31FN2O5/c1-16-13-28(17(2)12-27(16)14-19-6-8-20(26)9-7-19)24(30)15-33-23-11-21(31-4)10-22(32-5)25(23)18(3)29/h6-11,16-17H,12-15H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of 2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(2-acetyl-3,5-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-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 69299269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).