1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

C25H23F3N4O4S — CID 10075742

About 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 10075742) has the molecular formula C25H23F3N4O4S and a molecular weight of 532.54 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
• PubChem CID: 10075742
• Molecular Formula: C25H23F3N4O4S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.14
• IUPAC Name: 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)NC(C)c4nc(C)cs4)c(C(F)(F)F)c3)c2cc1OC
• InChI: InChI=1S/C25H23F3N4O4S/c1-13-12-37-23(30-13)14(2)31-24(33)32-18-6-5-15(9-17(18)25(26,27)28)36-20-7-8-29-19-11-22(35-4)21(34-3)10-16(19)20/h5-12,14H,1-4H3,(H2,31,32,33)
• InChIKey: DLYWRLHVCOZVEF-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?

The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (CID 10075742) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.

What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?

The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is COc1cc2nccc(Oc3ccc(NC(=O)NC(C)c4nc(C)cs4)c(C(F)(F)F)c3)c2cc1OC.

What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?

The InChIKey is DLYWRLHVCOZVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4S/c1-13-12-37-23(30-13)14(2)31-24(33)32-18-6-5-15(9-17(18)25(26,27)28)36-20-7-8-29-19-11-22(35-4)21(34-3)10-16(19)20/h5-12,14H,1-4H3,(H2,31,32,33).

What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?

1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 532.54 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 10075742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).