methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate

C18H15F3N2O4 — CID 9413553

IUPACmethyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3N2O4/c1-27-17(26)12-4-8-14(9-5-12)23-15(24)10-22-16(25)11-2-6-13(7-3-11)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyGLWSYSADEOPZHI-UHFFFAOYSA-N
MW380.32 g/mol
LogP2.86
Rot. Bonds5

About methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate

methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate (PubChem CID 9413553) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate
PubChem CID9413553
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Namemethyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3N2O4/c1-27-17(26)12-4-8-14(9-5-12)23-15(24)10-22-16(25)11-2-6-13(7-3-11)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyGLWSYSADEOPZHI-UHFFFAOYSA-N
XLogP2.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
4-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 770701
N-[2-(4-acetylanilino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 26681918
methyl 4-[[2-[(4-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 112999938
3,4,5-trimethoxy-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 26682580
4-butoxy-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 4288928
methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 9082993
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27916887
methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 36586938
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 113176468
methyl 4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]benzoate
CID 26583179

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate (CID 9413553) is methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate?
The InChIKey is GLWSYSADEOPZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-27-17(26)12-4-8-14(9-5-12)23-15(24)10-22-16(25)11-2-6-13(7-3-11)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate?
methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate has a molecular weight of 380.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 9413553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).