methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate

C22H24FN3O4 — CID 3220811

IUPACmethyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H24FN3O4/c1-30-22(29)15-6-8-16(9-7-15)24-20(27)14-26-12-10-17(11-13-26)25-21(28)18-4-2-3-5-19(18)23/h2-9,17H,10-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyIBTPCALTSONLFY-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.45
Rot. Bonds6

About methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate (PubChem CID 3220811) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate
PubChem CID3220811
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Namemethyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H24FN3O4/c1-30-22(29)15-6-8-16(9-7-15)24-20(27)14-26-12-10-17(11-13-26)25-21(28)18-4-2-3-5-19(18)23/h2-9,17H,10-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyIBTPCALTSONLFY-UHFFFAOYSA-N
XLogP2.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate (CID 3220811) is methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate?
The InChIKey is IBTPCALTSONLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-30-22(29)15-6-8-16(9-7-15)24-20(27)14-26-12-10-17(11-13-26)25-21(28)18-4-2-3-5-19(18)23/h2-9,17H,10-14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 413.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3220811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).