1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide

C32H32F4N2O4 — CID 146575566

About 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide

1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide (PubChem CID 146575566) has the molecular formula C32H32F4N2O4 and a molecular weight of 584.61 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide
• PubChem CID: 146575566
• Molecular Formula: C32H32F4N2O4
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.23
• IUPAC Name: 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide
• SMILES: Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C)c(=O)c2ccc(C(=O)NC(C)(C)C(F)(F)F)cc21
• InChI: InChI=1S/C32H32F4N2O4/c1-17-12-22(33)13-18(2)28(17)42-26-11-9-21(30(4,5)41)15-25(26)38-16-19(3)27(39)23-10-8-20(14-24(23)38)29(40)37-31(6,7)32(34,35)36/h8-16,41H,1-7H3,(H,37,40)
• InChIKey: YPPRNOXHKOGGGZ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide?

The IUPAC name of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide (CID 146575566) is 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide.

What is the SMILES notation for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide?

The canonical SMILES for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C)c(=O)c2ccc(C(=O)NC(C)(C)C(F)(F)F)cc21.

What is the InChIKey of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide?

The InChIKey is YPPRNOXHKOGGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N2O4/c1-17-12-22(33)13-18(2)28(17)42-26-11-9-21(30(4,5)41)15-25(26)38-16-19(3)27(39)23-10-8-20(14-24(23)38)29(40)37-31(6,7)32(34,35)36/h8-16,41H,1-7H3,(H,37,40).

What are the key properties of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide?

1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide has a molecular weight of 584.61 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-7-carboxamide is sourced from PubChem (CID 146575566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).