methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate

C22H25FN4O4 — CID 20970576

IUPACmethyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H25FN4O4/c1-31-22(30)16-2-6-18(7-3-16)24-20(28)14-26-10-12-27(13-11-26)15-21(29)25-19-8-4-17(23)5-9-19/h2-9H,10-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyITCBKWXGPHOECH-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.81
Rot. Bonds7

About methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 20970576) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate
PubChem CID20970576
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Namemethyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H25FN4O4/c1-31-22(30)16-2-6-18(7-3-16)24-20(28)14-26-10-12-27(13-11-26)15-21(29)25-19-8-4-17(23)5-9-19/h2-9H,10-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyITCBKWXGPHOECH-UHFFFAOYSA-N
XLogP1.81
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate (CID 20970576) is methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is ITCBKWXGPHOECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-31-22(30)16-2-6-18(7-3-16)24-20(28)14-26-10-12-27(13-11-26)15-21(29)25-19-8-4-17(23)5-9-19/h2-9H,10-15H2,1H3,(H,24,28)(H,25,29).
What are the key properties of methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 428.46 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 20970576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).