methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate

C22H24F3N3O4 — CID 2406887

IUPACmethyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CNc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1
InChIInChI=1S/C22H24F3N3O4/c1-31-21(30)16-4-2-15(3-5-16)13-27-20(29)14-26-18-12-17(22(23,24)25)6-7-19(18)28-8-10-32-11-9-28/h2-7,12,26H,8-11,13-14H2,1H3,(H,27,29)
InChIKeyXQRDGJGCAWNDEA-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.06
Rot. Bonds7

About methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate (PubChem CID 2406887) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate
PubChem CID2406887
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Namemethyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CNc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1
InChIInChI=1S/C22H24F3N3O4/c1-31-21(30)16-4-2-15(3-5-16)13-27-20(29)14-26-18-12-17(22(23,24)25)6-7-19(18)28-8-10-32-11-9-28/h2-7,12,26H,8-11,13-14H2,1H3,(H,27,29)
InChIKeyXQRDGJGCAWNDEA-UHFFFAOYSA-N
XLogP3.06
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate (CID 2406887) is methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CNc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1.
What is the InChIKey of methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate?
The InChIKey is XQRDGJGCAWNDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-31-21(30)16-4-2-15(3-5-16)13-27-20(29)14-26-18-12-17(22(23,24)25)6-7-19(18)28-8-10-32-11-9-28/h2-7,12,26H,8-11,13-14H2,1H3,(H,27,29).
What are the key properties of methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate has a molecular weight of 451.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 2406887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).