dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

C23H26FN3O5 — CID 22195741

IUPACdimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN2CCN(Cc3cccc(F)c3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C23H26FN3O5/c1-31-22(29)17-11-18(23(30)32-2)13-20(12-17)25-21(28)15-27-8-6-26(7-9-27)14-16-4-3-5-19(24)10-16/h3-5,10-13H,6-9,14-15H2,1-2H3,(H,25,28)
InChIKeyDQJRYYPISHIBLB-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.16
Rot. Bonds7

About dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 22195741) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID22195741
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Namedimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN2CCN(Cc3cccc(F)c3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C23H26FN3O5/c1-31-22(29)17-11-18(23(30)32-2)13-20(12-17)25-21(28)15-27-8-6-26(7-9-27)14-16-4-3-5-19(24)10-16/h3-5,10-13H,6-9,14-15H2,1-2H3,(H,25,28)
InChIKeyDQJRYYPISHIBLB-UHFFFAOYSA-N
XLogP2.16
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195701
N-(2,5-dimethoxyphenyl)-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6469646
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
N-(2,5-dichlorophenyl)-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195718
methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate
CID 9435369
dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 18292355
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 22198635
N-(4-ethylphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195926
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 31628376
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
N-(3-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
CID 17451461

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (CID 22195741) is dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CN2CCN(Cc3cccc(F)c3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is DQJRYYPISHIBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5/c1-31-22(29)17-11-18(23(30)32-2)13-20(12-17)25-21(28)15-27-8-6-26(7-9-27)14-16-4-3-5-19(24)10-16/h3-5,10-13H,6-9,14-15H2,1-2H3,(H,25,28).
What are the key properties of dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 443.48 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22195741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).