5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one

C31H31F4N3O3 — CID 157476911

About 5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one

5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one (PubChem CID 157476911) has the molecular formula C31H31F4N3O3 and a molecular weight of 569.60 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one.

Molecular Properties

• Compound Name: 5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one
• PubChem CID: 157476911
• Molecular Formula: C31H31F4N3O3
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.23
• IUPAC Name: 5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one
• SMILES: CNC(C)(C)c1cc(-c2ccc(F)c(C)c2)nc(C(O)(CCC(=O)c2cc(OC)c3ncccc3c2)C(F)(F)F)c1
• InChI: InChI=1S/C31H31F4N3O3/c1-18-13-19(8-9-23(18)32)24-16-22(29(2,3)36-4)17-27(38-24)30(40,31(33,34)35)11-10-25(39)21-14-20-7-6-12-37-28(20)26(15-21)41-5/h6-9,12-17,36,40H,10-11H2,1-5H3
• InChIKey: BOPLJCNCKSHFPI-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?

The IUPAC name of 5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one (CID 157476911) is 5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one.

What is the SMILES notation for 5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?

The canonical SMILES for 5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one is CNC(C)(C)c1cc(-c2ccc(F)c(C)c2)nc(C(O)(CCC(=O)c2cc(OC)c3ncccc3c2)C(F)(F)F)c1.

What is the InChIKey of 5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?

The InChIKey is BOPLJCNCKSHFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N3O3/c1-18-13-19(8-9-23(18)32)24-16-22(29(2,3)36-4)17-27(38-24)30(40,31(33,34)35)11-10-25(39)21-14-20-7-6-12-37-28(20)26(15-21)41-5/h6-9,12-17,36,40H,10-11H2,1-5H3.

What are the key properties of 5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?

5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one has a molecular weight of 569.60 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one is sourced from PubChem (CID 157476911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).