6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide

C18H12F3N5O2 — CID 67961397

IUPAC6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide
SMILESNC(=O)c1cc(-c2c(F)cc(F)cc2F)c2cc(C(=O)N=C(N)N)ccc2n1
InChIInChI=1S/C18H12F3N5O2/c19-8-4-11(20)15(12(21)5-8)10-6-14(16(22)27)25-13-2-1-7(3-9(10)13)17(28)26-18(23)24/h1-6H,(H2,22,27)(H4,23,24,26,28)
InChIKeyXNFKROWLEDQNEN-UHFFFAOYSA-N
MW387.32 g/mol
LogP1.83
Rot. Bonds3

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

6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide (PubChem CID 67961397) has the molecular formula C18H12F3N5O2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide
PubChem CID67961397
Molecular FormulaC18H12F3N5O2
Molecular Weight387.32 g/mol
Exact Mass387.09
IUPAC Name6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide
SMILESNC(=O)c1cc(-c2c(F)cc(F)cc2F)c2cc(C(=O)N=C(N)N)ccc2n1
InChIInChI=1S/C18H12F3N5O2/c19-8-4-11(20)15(12(21)5-8)10-6-14(16(22)27)25-13-2-1-7(3-9(10)13)17(28)26-18(23)24/h1-6H,(H2,22,27)(H4,23,24,26,28)
InChIKeyXNFKROWLEDQNEN-UHFFFAOYSA-N
XLogP1.83
TPSA137.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide
CID 88533346
N-(diaminomethylidene)-8-(2,4,6-trifluorophenyl)naphthalene-2-carboxamide
CID 46865262
4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961380
N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide
CID 67961396
N-(diaminomethylidene)-2,8-dimethyl-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide
CID 67961445
N-(diaminomethylidene)-4-(2,6-difluorophenyl)-2,3-dimethylquinoline-6-carboxamide
CID 67961470
N-(diaminomethylidene)-4-(2-fluoro-6-methylphenyl)-2,3-dimethylquinoline-6-carboxamide
CID 67961486
4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961379
4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961427
N-(diaminomethylidene)-4-(2-fluoro-6-methoxyphenyl)-2,3-dimethylquinoline-6-carboxamide
CID 67962013
N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide
CID 67961392
N-(diaminomethylidene)-8-(2,4,6-trifluoro-3-hydroxyphenyl)naphthalene-2-carboxamide
CID 58553330

Frequently Asked Questions

What is the IUPAC name of 6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide?
The IUPAC name of 6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide (CID 67961397) is 6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide.
What is the SMILES notation for 6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide?
The canonical SMILES for 6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide is NC(=O)c1cc(-c2c(F)cc(F)cc2F)c2cc(C(=O)N=C(N)N)ccc2n1.
What is the InChIKey of 6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide?
The InChIKey is XNFKROWLEDQNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O2/c19-8-4-11(20)15(12(21)5-8)10-6-14(16(22)27)25-13-2-1-7(3-9(10)13)17(28)26-18(23)24/h1-6H,(H2,22,27)(H4,23,24,26,28).
What are the key properties of 6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide?
6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide has a molecular weight of 387.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide is sourced from PubChem (CID 67961397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).