methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate

C26H23F5N2O4 — CID 163361282

IUPACmethyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)cc2C)cc(CN(C)C)c1F
InChIInChI=1S/C26H23F5N2O4/c1-14-9-17(27)6-8-21(14)37-22-11-16(26(29,30)31)5-7-19(22)24(34)32-18-10-15(13-33(2)3)23(28)20(12-18)25(35)36-4/h5-12H,13H2,1-4H3,(H,32,34)
InChIKeyWBOLZPHXFANNOO-UHFFFAOYSA-N
MW522.47 g/mol
LogP6.18
Rot. Bonds7

About methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate

methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate (PubChem CID 163361282) has the molecular formula C26H23F5N2O4 and a molecular weight of 522.47 g/mol. Its IUPAC name is methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
PubChem CID163361282
Molecular FormulaC26H23F5N2O4
Molecular Weight522.47 g/mol
Exact Mass522.16
IUPAC Namemethyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)cc2C)cc(CN(C)C)c1F
InChIInChI=1S/C26H23F5N2O4/c1-14-9-17(27)6-8-21(14)37-22-11-16(26(29,30)31)5-7-19(22)24(34)32-18-10-15(13-33(2)3)23(28)20(12-18)25(35)36-4/h5-12H,13H2,1-4H3,(H,32,34)
InChIKeyWBOLZPHXFANNOO-UHFFFAOYSA-N
XLogP6.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361420
methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 163361333
azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 175149128
2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 163361391
2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
N-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 167111960
methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
CID 163361451
N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 169079458
methyl 2-(4-fluoro-2-methylphenoxy)-4-methylbenzoate
CID 167111923
N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 163361418
tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487376
N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 175359852

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate (CID 163361282) is methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate is COC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)cc2C)cc(CN(C)C)c1F.
What is the InChIKey of methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate?
The InChIKey is WBOLZPHXFANNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N2O4/c1-14-9-17(27)6-8-21(14)37-22-11-16(26(29,30)31)5-7-19(22)24(34)32-18-10-15(13-33(2)3)23(28)20(12-18)25(35)36-4/h5-12H,13H2,1-4H3,(H,32,34).
What are the key properties of methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate?
methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate has a molecular weight of 522.47 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 163361282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).