1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C21H15F4N5O4S — CID 23118601

About 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 23118601) has the molecular formula C21H15F4N5O4S and a molecular weight of 509.44 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 23118601
• Molecular Formula: C21H15F4N5O4S
• Molecular Weight: 509.44 g/mol
• Exact Mass: 509.08
• IUPAC Name: 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)Nc4nnc(C(F)(F)F)s4)c(F)c3)c2cc1OC
• InChI: InChI=1S/C21H15F4N5O4S/c1-32-16-8-11-14(9-17(16)33-2)26-6-5-15(11)34-10-3-4-13(12(22)7-10)27-19(31)28-20-30-29-18(35-20)21(23,24)25/h3-9H,1-2H3,(H2,27,28,30,31)
• InChIKey: FNTLOELYFGZSCH-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 107.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 23118601) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is COc1cc2nccc(Oc3ccc(NC(=O)Nc4nnc(C(F)(F)F)s4)c(F)c3)c2cc1OC.

What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?

The InChIKey is FNTLOELYFGZSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O4S/c1-32-16-8-11-14(9-17(16)33-2)26-6-5-15(11)34-10-3-4-13(12(22)7-10)27-19(31)28-20-30-29-18(35-20)21(23,24)25/h3-9H,1-2H3,(H2,27,28,30,31).

What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?

1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 509.44 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 23118601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).