1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea

C28H26F4N4O3 — CID 42718822

About 1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42718822) has the molecular formula C28H26F4N4O3 and a molecular weight of 542.53 g/mol. Its IUPAC name is 1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 42718822
• Molecular Formula: C28H26F4N4O3
• Molecular Weight: 542.53 g/mol
• Exact Mass: 542.19
• IUPAC Name: 1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCOC)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H26F4N4O3/c1-3-24(35(15-16-39-2)27(38)33-20-8-6-7-18(17-20)28(30,31)32)25-34-23-10-5-4-9-22(23)26(37)36(25)21-13-11-19(29)12-14-21/h4-14,17,24H,3,15-16H2,1-2H3,(H,33,38)
• InChIKey: RSHZLSCMQGNFMI-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 42718822) is 1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCOC)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is RSHZLSCMQGNFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O3/c1-3-24(35(15-16-39-2)27(38)33-20-8-6-7-18(17-20)28(30,31)32)25-34-23-10-5-4-9-22(23)26(37)36(25)21-13-11-19(29)12-14-21/h4-14,17,24H,3,15-16H2,1-2H3,(H,33,38).

What are the key properties of 1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea?

1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 542.53 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42718822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).