N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide

C24H24F3N3O3 — CID 53247008

About N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide

N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 53247008) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
• PubChem CID: 53247008
• Molecular Formula: C24H24F3N3O3
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.18
• IUPAC Name: N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
• SMILES: COc1ccc2[nH]cc(C(=O)Nc3ccc(N4CCC(C)(C)C4)cc3C(F)(F)F)c(=O)c2c1
• InChI: InChI=1S/C24H24F3N3O3/c1-23(2)8-9-30(13-23)14-4-6-20(18(10-14)24(25,26)27)29-22(32)17-12-28-19-7-5-15(33-3)11-16(19)21(17)31/h4-7,10-12H,8-9,13H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: UASMHZLYMOUCEW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide?

The IUPAC name of N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide (CID 53247008) is N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide?

The canonical SMILES for N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide is COc1ccc2[nH]cc(C(=O)Nc3ccc(N4CCC(C)(C)C4)cc3C(F)(F)F)c(=O)c2c1.

What is the InChIKey of N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide?

The InChIKey is UASMHZLYMOUCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-23(2)8-9-30(13-23)14-4-6-20(18(10-14)24(25,26)27)29-22(32)17-12-28-19-7-5-15(33-3)11-16(19)21(17)31/h4-7,10-12H,8-9,13H2,1-3H3,(H,28,31)(H,29,32).

What are the key properties of N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide?

N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 459.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 53247008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).