N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate

C24H27F6N3O3 — CID 18925629

IUPACN-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate
SMILESCCCc1ccc(C(F)(F)F)cc1C(=O)N=C(N)N.CCCc1ccc(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C12H14F3N3O.C12H13F3O2/c1-2-3-7-4-5-8(12(13,14)15)6-9(7)10(19)18-11(16)17;1-3-4-8-5-6-9(12(13,14)15)7-10(8)11(16)17-2/h4-6H,2-3H2,1H3,(H4,16,17,18,19);5-7H,3-4H2,1-2H3
InChIKeyAEONXRBGTJTPEG-UHFFFAOYSA-N
MW519.49 g/mol
LogP5.52
Rot. Bonds6

About N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate

N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate (PubChem CID 18925629) has the molecular formula C24H27F6N3O3 and a molecular weight of 519.49 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate
PubChem CID18925629
Molecular FormulaC24H27F6N3O3
Molecular Weight519.49 g/mol
Exact Mass519.20
IUPAC NameN-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate
SMILESCCCc1ccc(C(F)(F)F)cc1C(=O)N=C(N)N.CCCc1ccc(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C12H14F3N3O.C12H13F3O2/c1-2-3-7-4-5-8(12(13,14)15)6-9(7)10(19)18-11(16)17;1-3-4-8-5-6-9(12(13,14)15)7-10(8)11(16)17-2/h4-6H,2-3H2,1H3,(H4,16,17,18,19);5-7H,3-4H2,1-2H3
InChIKeyAEONXRBGTJTPEG-UHFFFAOYSA-N
XLogP5.52
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate?
The IUPAC name of N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate (CID 18925629) is N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate is CCCc1ccc(C(F)(F)F)cc1C(=O)N=C(N)N.CCCc1ccc(C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate?
The InChIKey is AEONXRBGTJTPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O.C12H13F3O2/c1-2-3-7-4-5-8(12(13,14)15)6-9(7)10(19)18-11(16)17;1-3-4-8-5-6-9(12(13,14)15)7-10(8)11(16)17-2/h4-6H,2-3H2,1H3,(H4,16,17,18,19);5-7H,3-4H2,1-2H3.
What are the key properties of N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate?
N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate has a molecular weight of 519.49 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 18925629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).