N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide

C22H23ClF3N3O — CID 133203499

IUPACN-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCC1CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=O)c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C22H23ClF3N3O/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/h5-10,12-13H,11H2,1-4H3,(H,28,30)/b27-12+
InChIKeyUNOURNLBHIQAOG-KKMKTNMSSA-N
MW437.89 g/mol
LogP5.84
Rot. Bonds3

About N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide

N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 133203499) has the molecular formula C22H23ClF3N3O and a molecular weight of 437.89 g/mol. Its IUPAC name is N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID133203499
Molecular FormulaC22H23ClF3N3O
Molecular Weight437.89 g/mol
Exact Mass437.15
IUPAC NameN-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCC1CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=O)c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C22H23ClF3N3O/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/h5-10,12-13H,11H2,1-4H3,(H,28,30)/b27-12+
InChIKeyUNOURNLBHIQAOG-KKMKTNMSSA-N
XLogP5.84
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 55.84
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

N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 99886552
N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 99886553
N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 99885950
N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133203437
4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99886395
N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide
CID 99886386
2-chloro-N-[(Z)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50859089
2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99886404
N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]furan-2-carboxamide
CID 50859123
N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide
CID 99886455
2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99886419
N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-iodo-3-methoxybenzamide
CID 99886480

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide (CID 133203499) is N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide is CC1CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=O)c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is UNOURNLBHIQAOG-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H23ClF3N3O/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/h5-10,12-13H,11H2,1-4H3,(H,28,30)/b27-12+.
What are the key properties of N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 437.89 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 133203499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).