methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate

C26H34F2N2O3 — CID 66754614

IUPACmethyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate
SMILESCOC(=O)C(CCN1CCN(Cc2ccc(F)c(C)c2)CC1)CC(OC)c1ccc(F)cc1
InChIInChI=1S/C26H34F2N2O3/c1-19-16-20(4-9-24(19)28)18-30-14-12-29(13-15-30)11-10-22(26(31)33-3)17-25(32-2)21-5-7-23(27)8-6-21/h4-9,16,22,25H,10-15,17-18H2,1-3H3
InChIKeyMSLJZFGEZZJEHD-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.35
Rot. Bonds10

About methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate

methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate (PubChem CID 66754614) has the molecular formula C26H34F2N2O3 and a molecular weight of 460.57 g/mol. Its IUPAC name is methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate
PubChem CID66754614
Molecular FormulaC26H34F2N2O3
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Namemethyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate
SMILESCOC(=O)C(CCN1CCN(Cc2ccc(F)c(C)c2)CC1)CC(OC)c1ccc(F)cc1
InChIInChI=1S/C26H34F2N2O3/c1-19-16-20(4-9-24(19)28)18-30-14-12-29(13-15-30)11-10-22(26(31)33-3)17-25(32-2)21-5-7-23(27)8-6-21/h4-9,16,22,25H,10-15,17-18H2,1-3H3
InChIKeyMSLJZFGEZZJEHD-UHFFFAOYSA-N
XLogP4.35
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate with MolForge

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Related Compounds

methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate
CID 66754829
(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
CID 52946921
methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate
CID 87136249
(2S,4R)-4-(4-fluorophenyl)-2-[2-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-hydroxy-4-methoxybutanamide
CID 52944538
2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 82486701
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
4-[3-(4-fluoro-3-methylphenoxy)-3-(4-methoxyphenyl)propyl]morpholine
CID 42869879
1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 10187118
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111714104
methyl 2-amino-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 83983287
(2S)-2-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 97261025
methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate
CID 115253118

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate?
The IUPAC name of methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate (CID 66754614) is methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate.
What is the SMILES notation for methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate?
The canonical SMILES for methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate is COC(=O)C(CCN1CCN(Cc2ccc(F)c(C)c2)CC1)CC(OC)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate?
The InChIKey is MSLJZFGEZZJEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O3/c1-19-16-20(4-9-24(19)28)18-30-14-12-29(13-15-30)11-10-22(26(31)33-3)17-25(32-2)21-5-7-23(27)8-6-21/h4-9,16,22,25H,10-15,17-18H2,1-3H3.
What are the key properties of methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate?
methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate has a molecular weight of 460.57 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate is sourced from PubChem (CID 66754614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).