3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

C29H29F3N4O2 — CID 42709786

About 3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (PubChem CID 42709786) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• PubChem CID: 42709786
• Molecular Formula: C29H29F3N4O2
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.22
• IUPAC Name: 3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• SMILES: COc1cc(NC(C)CCCN(Cc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2F)c2ncccc2c1
• InChI: InChI=1S/C29H29F3N4O2/c1-19(34-27-17-24(38-2)15-21-6-3-13-33-28(21)27)5-4-14-36(18-20-7-9-22(30)10-8-20)29(37)35-26-12-11-23(31)16-25(26)32/h3,6-13,15-17,19,34H,4-5,14,18H2,1-2H3,(H,35,37)
• InChIKey: WCDDQMUMESDYNR-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The IUPAC name of 3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (CID 42709786) is 3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The canonical SMILES for 3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is COc1cc(NC(C)CCCN(Cc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2F)c2ncccc2c1.

What is the InChIKey of 3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The InChIKey is WCDDQMUMESDYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c1-19(34-27-17-24(38-2)15-21-6-3-13-33-28(21)27)5-4-14-36(18-20-7-9-22(30)10-8-20)29(37)35-26-12-11-23(31)16-25(26)32/h3,6-13,15-17,19,34H,4-5,14,18H2,1-2H3,(H,35,37).

What are the key properties of 3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea has a molecular weight of 522.57 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is sourced from PubChem (CID 42709786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).