1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea

C23H24F3N3O4 — CID 138456850

About 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea (PubChem CID 138456850) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea
• PubChem CID: 138456850
• Molecular Formula: C23H24F3N3O4
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.17
• IUPAC Name: 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea
• SMILES: Cc1cc2cc(CN(CCO)C(=O)Nc3ccc(OCC(F)(F)F)cc3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C23H24F3N3O4/c1-14-9-16-11-17(21(31)28-20(16)10-15(14)2)12-29(7-8-30)22(32)27-18-3-5-19(6-4-18)33-13-23(24,25)26/h3-6,9-11,30H,7-8,12-13H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: LWYVNUHIGJLLHS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea?

The IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea (CID 138456850) is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea.

What is the SMILES notation for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea?

The canonical SMILES for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea is Cc1cc2cc(CN(CCO)C(=O)Nc3ccc(OCC(F)(F)F)cc3)c(=O)[nH]c2cc1C.

What is the InChIKey of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea?

The InChIKey is LWYVNUHIGJLLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-14-9-16-11-17(21(31)28-20(16)10-15(14)2)12-29(7-8-30)22(32)27-18-3-5-19(6-4-18)33-13-23(24,25)26/h3-6,9-11,30H,7-8,12-13H2,1-2H3,(H,27,32)(H,28,31).

What are the key properties of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea?

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea has a molecular weight of 463.46 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea is sourced from PubChem (CID 138456850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).