[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate

C24H25F3N2O6 — CID 55311724

IUPAC[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
SMILESCOc1cc(NC(=O)C2CC2C)c(C(=O)OC(C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C24H25F3N2O6/c1-12-9-16(12)22(31)29-18-11-20(34-4)19(33-3)10-17(18)23(32)35-13(2)21(30)28-15-7-5-14(6-8-15)24(25,26)27/h5-8,10-13,16H,9H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyVBMSPHOZJWZAAI-UHFFFAOYSA-N
MW494.47 g/mol
LogP4.50
Rot. Bonds8

About [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate (PubChem CID 55311724) has the molecular formula C24H25F3N2O6 and a molecular weight of 494.47 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
PubChem CID55311724
Molecular FormulaC24H25F3N2O6
Molecular Weight494.47 g/mol
Exact Mass494.17
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
SMILESCOc1cc(NC(=O)C2CC2C)c(C(=O)OC(C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C24H25F3N2O6/c1-12-9-16(12)22(31)29-18-11-20(34-4)19(33-3)10-17(18)23(32)35-13(2)21(30)28-15-7-5-14(6-8-15)24(25,26)27/h5-8,10-13,16H,9H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyVBMSPHOZJWZAAI-UHFFFAOYSA-N
XLogP4.50
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55523317
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate
CID 46790416
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate
CID 42972959
methyl 4-fluoro-5-methoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 138013256
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-fluorobenzoate
CID 7864203
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate
CID 7873087
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
N-(4,5-dimethoxy-2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 134009885
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566263
N-(3-acetamido-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 134050960
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 2511069
trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 26769254

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate (CID 55311724) is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate is COc1cc(NC(=O)C2CC2C)c(C(=O)OC(C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate?
The InChIKey is VBMSPHOZJWZAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O6/c1-12-9-16(12)22(31)29-18-11-20(34-4)19(33-3)10-17(18)23(32)35-13(2)21(30)28-15-7-5-14(6-8-15)24(25,26)27/h5-8,10-13,16H,9H2,1-4H3,(H,28,30)(H,29,31).
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate?
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate has a molecular weight of 494.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate is sourced from PubChem (CID 55311724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).