methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate

C26H20F5NO4 — CID 163361451

IUPACmethyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc(C3CC3)c(C(F)(F)F)cc2Oc2ccc(F)cc2C)ccc1F
InChIInChI=1S/C26H20F5NO4/c1-13-9-15(27)5-8-22(13)36-23-12-20(26(29,30)31)17(14-3-4-14)11-19(23)24(33)32-16-6-7-21(28)18(10-16)25(34)35-2/h5-12,14H,3-4H2,1-2H3,(H,32,33)
InChIKeyXJQMSQQDRPAMSL-UHFFFAOYSA-N
MW505.44 g/mol
LogP7.00
Rot. Bonds6

About methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate

methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate (PubChem CID 163361451) has the molecular formula C26H20F5NO4 and a molecular weight of 505.44 g/mol. Its IUPAC name is methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
PubChem CID163361451
Molecular FormulaC26H20F5NO4
Molecular Weight505.44 g/mol
Exact Mass505.13
IUPAC Namemethyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc(C3CC3)c(C(F)(F)F)cc2Oc2ccc(F)cc2C)ccc1F
InChIInChI=1S/C26H20F5NO4/c1-13-9-15(27)5-8-22(13)36-23-12-20(26(29,30)31)17(14-3-4-14)11-19(23)24(33)32-16-6-7-21(28)18(10-16)25(34)35-2/h5-12,14H,3-4H2,1-2H3,(H,32,33)
InChIKeyXJQMSQQDRPAMSL-UHFFFAOYSA-N
XLogP7.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361420
N-[3-(2-amino-1-fluoroethyl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 162720858
ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
CID 163361474
4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243886
N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 162720897
4-cyclopropyl-N-[4-(1-fluoro-2-hydroxyethoxy)phenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 169079462
4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170204136
4-cyclopropyl-N-[4-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243865
2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid
CID 162720888
2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate
CID 162720966
2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide
CID 163361330

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate (CID 163361451) is methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate is COC(=O)c1cc(NC(=O)c2cc(C3CC3)c(C(F)(F)F)cc2Oc2ccc(F)cc2C)ccc1F.
What is the InChIKey of methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate?
The InChIKey is XJQMSQQDRPAMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5NO4/c1-13-9-15(27)5-8-22(13)36-23-12-20(26(29,30)31)17(14-3-4-14)11-19(23)24(33)32-16-6-7-21(28)18(10-16)25(34)35-2/h5-12,14H,3-4H2,1-2H3,(H,32,33).
What are the key properties of methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate?
methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate has a molecular weight of 505.44 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 163361451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).