N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate

C28H35F6N3O3 — CID 18925682

IUPACN-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate
SMILESCCCc1cc(CC)c(C(F)(F)F)cc1C(=O)N=C(N)N.CCCc1cc(CC)c(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C14H18F3N3O.C14H17F3O2/c1-3-5-9-6-8(4-2)11(14(15,16)17)7-10(9)12(21)20-13(18)19;1-4-6-10-7-9(5-2)12(14(15,16)17)8-11(10)13(18)19-3/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21);7-8H,4-6H2,1-3H3
InChIKeyZMYBLMPKVWUVAT-UHFFFAOYSA-N
MW575.59 g/mol
LogP6.64
Rot. Bonds8

About N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate

N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate (PubChem CID 18925682) has the molecular formula C28H35F6N3O3 and a molecular weight of 575.59 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate
PubChem CID18925682
Molecular FormulaC28H35F6N3O3
Molecular Weight575.59 g/mol
Exact Mass575.26
IUPAC NameN-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate
SMILESCCCc1cc(CC)c(C(F)(F)F)cc1C(=O)N=C(N)N.CCCc1cc(CC)c(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C14H18F3N3O.C14H17F3O2/c1-3-5-9-6-8(4-2)11(14(15,16)17)7-10(9)12(21)20-13(18)19;1-4-6-10-7-9(5-2)12(14(15,16)17)8-11(10)13(18)19-3/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21);7-8H,4-6H2,1-3H3
InChIKeyZMYBLMPKVWUVAT-UHFFFAOYSA-N
XLogP6.64
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 56.64
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)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-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)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate?
The IUPAC name of N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate (CID 18925682) is N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate is CCCc1cc(CC)c(C(F)(F)F)cc1C(=O)N=C(N)N.CCCc1cc(CC)c(C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate?
The InChIKey is ZMYBLMPKVWUVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O.C14H17F3O2/c1-3-5-9-6-8(4-2)11(14(15,16)17)7-10(9)12(21)20-13(18)19;1-4-6-10-7-9(5-2)12(14(15,16)17)8-11(10)13(18)19-3/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21);7-8H,4-6H2,1-3H3.
What are the key properties of N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate?
N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate has a molecular weight of 575.59 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-ethyl-2-propyl-5-(trifluoromethyl)benzamide;methyl 4-ethyl-2-propyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 18925682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).