methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate

C21H21F3N2O4 — CID 25293358

IUPACmethyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)C(C)C)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H21F3N2O4/c1-12(2)18(27)25-11-13-7-15(20(29)30-3)10-17(8-13)26-19(28)14-5-4-6-16(9-14)21(22,23)24/h4-10,12H,11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyGSSCOSOUBZYECN-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.02
Rot. Bonds6

About methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate

methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate (PubChem CID 25293358) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate
PubChem CID25293358
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Namemethyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)C(C)C)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H21F3N2O4/c1-12(2)18(27)25-11-13-7-15(20(29)30-3)10-17(8-13)26-19(28)14-5-4-6-16(9-14)21(22,23)24/h4-10,12H,11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyGSSCOSOUBZYECN-UHFFFAOYSA-N
XLogP4.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate with MolForge

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Related Compounds

N-[3-[(naphthalen-1-ylmethylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 10121866
methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 53356057
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
dimethyl 5-[[4-(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 4810797
[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 46790590
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate
CID 162208735
dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate
CID 3282636
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
N-[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 119775990
1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109055233
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate (CID 25293358) is methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate is COC(=O)c1cc(CNC(=O)C(C)C)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate?
The InChIKey is GSSCOSOUBZYECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-12(2)18(27)25-11-13-7-15(20(29)30-3)10-17(8-13)26-19(28)14-5-4-6-16(9-14)21(22,23)24/h4-10,12H,11H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate?
methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate has a molecular weight of 422.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 25293358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).