1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea

C23H15ClF4N4O2 — CID 10117293

About 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 10117293) has the molecular formula C23H15ClF4N4O2 and a molecular weight of 490.84 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 10117293
• Molecular Formula: C23H15ClF4N4O2
• Molecular Weight: 490.84 g/mol
• Exact Mass: 490.08
• IUPAC Name: 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(Cc3ccc(Cl)c(F)c3)n[nH]c(=O)c2c1
• InChI: InChI=1S/C23H15ClF4N4O2/c24-18-7-4-12(8-19(18)25)9-20-16-6-5-15(11-17(16)21(33)32-31-20)30-22(34)29-14-3-1-2-13(10-14)23(26,27)28/h1-8,10-11H,9H2,(H,32,33)(H2,29,30,34)
• InChIKey: SKZCAVOYORXSPA-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.84
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 10117293) is 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(Cc3ccc(Cl)c(F)c3)n[nH]c(=O)c2c1.

What is the InChIKey of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is SKZCAVOYORXSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF4N4O2/c24-18-7-4-12(8-19(18)25)9-20-16-6-5-15(11-17(16)21(33)32-31-20)30-22(34)29-14-3-1-2-13(10-14)23(26,27)28/h1-8,10-11H,9H2,(H,32,33)(H2,29,30,34).

What are the key properties of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 490.84 g/mol, XLogP of 5.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10117293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).