N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

C22H15ClF3N3O2 — CID 43860381

IUPACN-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCc1cc(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)c2ccc(Cl)c(C)c2n1
InChIInChI=1S/C22H15ClF3N3O2/c1-10-8-17(12-6-7-16(23)11(2)18(12)28-10)29-21(31)14-9-27-19-13(20(14)30)4-3-5-15(19)22(24,25)26/h3-9H,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyGSQJMKFZEWKOOK-UHFFFAOYSA-N
MW445.83 g/mol
LogP5.62
Rot. Bonds2

About N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 43860381) has the molecular formula C22H15ClF3N3O2 and a molecular weight of 445.83 g/mol. Its IUPAC name is N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID43860381
Molecular FormulaC22H15ClF3N3O2
Molecular Weight445.83 g/mol
Exact Mass445.08
IUPAC NameN-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCc1cc(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)c2ccc(Cl)c(C)c2n1
InChIInChI=1S/C22H15ClF3N3O2/c1-10-8-17(12-6-7-16(23)11(2)18(12)28-10)29-21(31)14-9-27-19-13(20(14)30)4-3-5-15(19)22(24,25)26/h3-9H,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyGSQJMKFZEWKOOK-UHFFFAOYSA-N
XLogP5.62
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.83
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 43860381) is N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is Cc1cc(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)c2ccc(Cl)c(C)c2n1.
What is the InChIKey of N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is GSQJMKFZEWKOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O2/c1-10-8-17(12-6-7-16(23)11(2)18(12)28-10)29-21(31)14-9-27-19-13(20(14)30)4-3-5-15(19)22(24,25)26/h3-9H,1-2H3,(H,27,30)(H,28,29,31).
What are the key properties of N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 445.83 g/mol, XLogP of 5.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 43860381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).