1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea

C22H22F3N3O4 — CID 155690153

About 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 155690153) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea
• PubChem CID: 155690153
• Molecular Formula: C22H22F3N3O4
• Molecular Weight: 449.43 g/mol
• Exact Mass: 449.16
• IUPAC Name: 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea
• SMILES: Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3cccc(OC(F)(F)F)c3)cc2c1
• InChI: InChI=1S/C22H22F3N3O4/c1-13-8-14(2)19-15(9-13)10-16(20(30)27-19)12-28(6-7-29)21(31)26-17-4-3-5-18(11-17)32-22(23,24)25/h3-5,8-11,29H,6-7,12H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: DMKLWRWXQRDWMH-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.43
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea (CID 155690153) is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea is Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3cccc(OC(F)(F)F)c3)cc2c1.

What is the InChIKey of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea?

The InChIKey is DMKLWRWXQRDWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-13-8-14(2)19-15(9-13)10-16(20(30)27-19)12-28(6-7-29)21(31)26-17-4-3-5-18(11-17)32-22(23,24)25/h3-5,8-11,29H,6-7,12H2,1-2H3,(H,26,31)(H,27,30).

What are the key properties of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea?

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 449.43 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 155690153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).