2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride

C28H26Cl2F3NO6S — CID 157247325

IUPAC2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride
SMILESCOC(=O)c1ccc(C2(N)CC2)cc1.Cc1sc(C)c(C(=O)O)c1Cc1ccc(C(F)(F)F)cc1.O=C(Cl)C(=O)Cl
InChIInChI=1S/C15H13F3O2S.C11H13NO2.C2Cl2O2/c1-8-12(13(14(19)20)9(2)21-8)7-10-3-5-11(6-4-10)15(16,17)18;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;3-1(5)2(4)6/h3-6H,7H2,1-2H3,(H,19,20);2-5H,6-7,12H2,1H3;
InChIKeyAVXWYPIIZAIAKW-UHFFFAOYSA-N
MW632.48 g/mol
LogP6.61
Rot. Bonds6

About 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride

2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride (PubChem CID 157247325) has the molecular formula C28H26Cl2F3NO6S and a molecular weight of 632.48 g/mol. Its IUPAC name is 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride.

Molecular Properties

Compound Name2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride
PubChem CID157247325
Molecular FormulaC28H26Cl2F3NO6S
Molecular Weight632.48 g/mol
Exact Mass631.08
IUPAC Name2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride
SMILESCOC(=O)c1ccc(C2(N)CC2)cc1.Cc1sc(C)c(C(=O)O)c1Cc1ccc(C(F)(F)F)cc1.O=C(Cl)C(=O)Cl
InChIInChI=1S/C15H13F3O2S.C11H13NO2.C2Cl2O2/c1-8-12(13(14(19)20)9(2)21-8)7-10-3-5-11(6-4-10)15(16,17)18;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;3-1(5)2(4)6/h3-6H,7H2,1-2H3,(H,19,20);2-5H,6-7,12H2,1H3;
InChIKeyAVXWYPIIZAIAKW-UHFFFAOYSA-N
XLogP6.61
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.48
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

sodium N-[1-(4-carboxyphenyl)cyclopropyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboximidate
CID 175647729
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoic acid;methanol
CID 143623624
methyl 4-[1-[[(2R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate
CID 71204702
ethane;1-[4-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 145295879
methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate
CID 71186489
sodium 4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate
CID 24953976
4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 44626390
methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate
CID 71204695
methyl 4-ethyl-5-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 71654768
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate
CID 129047494

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride?
The IUPAC name of 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride (CID 157247325) is 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride.
What is the SMILES notation for 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride?
The canonical SMILES for 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride is COC(=O)c1ccc(C2(N)CC2)cc1.Cc1sc(C)c(C(=O)O)c1Cc1ccc(C(F)(F)F)cc1.O=C(Cl)C(=O)Cl.
What is the InChIKey of 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride?
The InChIKey is AVXWYPIIZAIAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O2S.C11H13NO2.C2Cl2O2/c1-8-12(13(14(19)20)9(2)21-8)7-10-3-5-11(6-4-10)15(16,17)18;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;3-1(5)2(4)6/h3-6H,7H2,1-2H3,(H,19,20);2-5H,6-7,12H2,1H3;.
What are the key properties of 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride?
2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride has a molecular weight of 632.48 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid;methyl 4-(1-aminocyclopropyl)benzoate;oxalyl dichloride is sourced from PubChem (CID 157247325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).