methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

C23H25Cl2FN2O4 — CID 54221201

IUPACmethyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cc(Cl)c(OCC(=O)N2C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]2C)c(Cl)c1
InChIInChI=1S/C23H25Cl2FN2O4/c1-14-11-28(15(2)10-27(14)12-16-4-6-18(26)7-5-16)21(29)13-32-22-19(24)8-17(9-20(22)25)23(30)31-3/h4-9,14-15H,10-13H2,1-3H3/t14-,15+/m0/s1
InChIKeyQCSNAHVIKQMTPK-LSDHHAIUSA-N
MW483.37 g/mol
LogP4.42
Rot. Bonds6

About methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 54221201) has the molecular formula C23H25Cl2FN2O4 and a molecular weight of 483.37 g/mol. Its IUPAC name is methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID54221201
Molecular FormulaC23H25Cl2FN2O4
Molecular Weight483.37 g/mol
Exact Mass482.12
IUPAC Namemethyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cc(Cl)c(OCC(=O)N2C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]2C)c(Cl)c1
InChIInChI=1S/C23H25Cl2FN2O4/c1-14-11-28(15(2)10-27(14)12-16-4-6-18(26)7-5-16)21(29)13-32-22-19(24)8-17(9-20(22)25)23(30)31-3/h4-9,14-15H,10-13H2,1-3H3/t14-,15+/m0/s1
InChIKeyQCSNAHVIKQMTPK-LSDHHAIUSA-N
XLogP4.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

2-(2,6-dichloro-4-fluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 142644957
ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69297106
methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264021
3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 54293127
4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid
CID 54203853
2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69298456
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone
CID 22264834
methyl 5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoate
CID 69299106
methyl 5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69105188
2-(3,5-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264363
4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid
CID 22263790
2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299251

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (CID 54221201) is methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is COC(=O)c1cc(Cl)c(OCC(=O)N2C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]2C)c(Cl)c1.
What is the InChIKey of methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is QCSNAHVIKQMTPK-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O4/c1-14-11-28(15(2)10-27(14)12-16-4-6-18(26)7-5-16)21(29)13-32-22-19(24)8-17(9-20(22)25)23(30)31-3/h4-9,14-15H,10-13H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 483.37 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dichloro-4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 54221201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).