N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide

C18H10F6N4O — CID 88533346

IUPACN-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nc(C(F)(F)F)cc(-c3c(F)cc(F)cc3F)c2c1
InChIInChI=1S/C18H10F6N4O/c19-8-4-11(20)15(12(21)5-8)10-6-14(18(22,23)24)27-13-2-1-7(3-9(10)13)16(29)28-17(25)26/h1-6H,(H4,25,26,28,29)
InChIKeyGFIVHKXMOCNGJX-UHFFFAOYSA-N
MW412.29 g/mol
LogP3.75
Rot. Bonds2

About N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide

N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide (PubChem CID 88533346) has the molecular formula C18H10F6N4O and a molecular weight of 412.29 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide
PubChem CID88533346
Molecular FormulaC18H10F6N4O
Molecular Weight412.29 g/mol
Exact Mass412.08
IUPAC NameN-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nc(C(F)(F)F)cc(-c3c(F)cc(F)cc3F)c2c1
InChIInChI=1S/C18H10F6N4O/c19-8-4-11(20)15(12(21)5-8)10-6-14(18(22,23)24)27-13-2-1-7(3-9(10)13)16(29)28-17(25)26/h1-6H,(H4,25,26,28,29)
InChIKeyGFIVHKXMOCNGJX-UHFFFAOYSA-N
XLogP3.75
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide (CID 88533346) is N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide is NC(N)=NC(=O)c1ccc2nc(C(F)(F)F)cc(-c3c(F)cc(F)cc3F)c2c1.
What is the InChIKey of N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide?
The InChIKey is GFIVHKXMOCNGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N4O/c19-8-4-11(20)15(12(21)5-8)10-6-14(18(22,23)24)27-13-2-1-7(3-9(10)13)16(29)28-17(25)26/h1-6H,(H4,25,26,28,29).
What are the key properties of N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide?
N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide has a molecular weight of 412.29 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide is sourced from PubChem (CID 88533346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).