methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate

C17H14F4N2O3 — CID 3591060

IUPACmethyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C17H14F4N2O3/c1-26-15(24)10-3-2-4-13(8-10)23-16(25)22-9-11-7-12(17(19,20)21)5-6-14(11)18/h2-8H,9H2,1H3,(H2,22,23,25)
InChIKeyVYVJSULVEODEQH-UHFFFAOYSA-N
MW370.30 g/mol
LogP3.95
Rot. Bonds4

About methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate

methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate (PubChem CID 3591060) has the molecular formula C17H14F4N2O3 and a molecular weight of 370.30 g/mol. Its IUPAC name is methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
PubChem CID3591060
Molecular FormulaC17H14F4N2O3
Molecular Weight370.30 g/mol
Exact Mass370.09
IUPAC Namemethyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C17H14F4N2O3/c1-26-15(24)10-3-2-4-13(8-10)23-16(25)22-9-11-7-12(17(19,20)21)5-6-14(11)18/h2-8H,9H2,1H3,(H2,22,23,25)
InChIKeyVYVJSULVEODEQH-UHFFFAOYSA-N
XLogP3.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3733924
methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate
CID 4524189
1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 5010709
dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate
CID 3282636
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 108992359
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate
CID 47040078
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
1-(3,5-dimethoxyphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3704800
methyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 39732859
methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040079

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate (CID 3591060) is methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCc2cc(C(F)(F)F)ccc2F)c1.
What is the InChIKey of methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate?
The InChIKey is VYVJSULVEODEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O3/c1-26-15(24)10-3-2-4-13(8-10)23-16(25)22-9-11-7-12(17(19,20)21)5-6-14(11)18/h2-8H,9H2,1H3,(H2,22,23,25).
What are the key properties of methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate?
methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate has a molecular weight of 370.30 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 3591060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).