N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide

C22H21F4N3O — CID 50865573

IUPACN-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCC1=CC(C)(C)N(C)c2cc(F)c(/C=N\NC(=O)c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C22H21F4N3O/c1-13-11-21(2,3)29(4)19-10-18(23)15(9-17(13)19)12-27-28-20(30)14-6-5-7-16(8-14)22(24,25)26/h5-12H,1-4H3,(H,28,30)/b27-12-
InChIKeyIDKZVKWESIYOOS-PPDIBHTLSA-N
MW419.42 g/mol
LogP5.24
Rot. Bonds3

About N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide

N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 50865573) has the molecular formula C22H21F4N3O and a molecular weight of 419.42 g/mol. Its IUPAC name is N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID50865573
Molecular FormulaC22H21F4N3O
Molecular Weight419.42 g/mol
Exact Mass419.16
IUPAC NameN-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCC1=CC(C)(C)N(C)c2cc(F)c(/C=N\NC(=O)c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C22H21F4N3O/c1-13-11-21(2,3)29(4)19-10-18(23)15(9-17(13)19)12-27-28-20(30)14-6-5-7-16(8-14)22(24,25)26/h5-12H,1-4H3,(H,28,30)/b27-12-
InChIKeyIDKZVKWESIYOOS-PPDIBHTLSA-N
XLogP5.24
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 50864727
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 50865170
N-[(E)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 50865918
4-methyl-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 50864674
N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50869212
4-hydroxy-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 133169998
2-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-2,2-diphenylacetamide
CID 50864651
3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 133170003
N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]pyridine-4-carboxamide
CID 50867469
3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50869480
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide
CID 50867527
2-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 133170034

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide (CID 50865573) is N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide is CC1=CC(C)(C)N(C)c2cc(F)c(/C=N\NC(=O)c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is IDKZVKWESIYOOS-PPDIBHTLSA-N. The full InChI is InChI=1S/C22H21F4N3O/c1-13-11-21(2,3)29(4)19-10-18(23)15(9-17(13)19)12-27-28-20(30)14-6-5-7-16(8-14)22(24,25)26/h5-12H,1-4H3,(H,28,30)/b27-12-.
What are the key properties of N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 419.42 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 50865573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).