3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide

C26H22F3N3O3 — CID 90354968

About 3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide

3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide (PubChem CID 90354968) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide
• PubChem CID: 90354968
• Molecular Formula: C26H22F3N3O3
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.16
• IUPAC Name: 3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(O)c(=O)n(C)c2ccccc12)c1cccc(Nc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C26H22F3N3O3/c1-15(30-24(34)22-20-11-3-4-12-21(20)32(2)25(35)23(22)33)16-7-5-9-18(13-16)31-19-10-6-8-17(14-19)26(27,28)29/h3-15,31,33H,1-2H3,(H,30,34)/t15-/m1/s1
• InChIKey: WXNBMVBSHCPCKV-OAHLLOKOSA-N
• XLogP: 5.50
• TPSA: 83.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide?

The IUPAC name of 3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide (CID 90354968) is 3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide.

What is the SMILES notation for 3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide?

The canonical SMILES for 3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide is C[C@@H](NC(=O)c1c(O)c(=O)n(C)c2ccccc12)c1cccc(Nc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide?

The InChIKey is WXNBMVBSHCPCKV-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-15(30-24(34)22-20-11-3-4-12-21(20)32(2)25(35)23(22)33)16-7-5-9-18(13-16)31-19-10-6-8-17(14-19)26(27,28)29/h3-15,31,33H,1-2H3,(H,30,34)/t15-/m1/s1.

What are the key properties of 3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide?

3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide has a molecular weight of 481.47 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-1-methyl-2-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 90354968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).