1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea

C24H19ClF3N5O2 — CID 162514673

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea (PubChem CID 162514673) has the molecular formula C24H19ClF3N5O2 and a molecular weight of 501.90 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea
• PubChem CID: 162514673
• Molecular Formula: C24H19ClF3N5O2
• Molecular Weight: 501.90 g/mol
• Exact Mass: 501.12
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea
• SMILES: O=C(Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H19ClF3N5O2/c25-20-10-9-16(13-19(20)24(26,27)28)31-23(35)30-15-7-5-14(6-8-15)11-12-29-21-17-3-1-2-4-18(17)22(34)33-32-21/h1-10,13H,11-12H2,(H,29,32)(H,33,34)(H2,30,31,35)
• InChIKey: HBRYGOJQCGUZMW-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.90
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea (CID 162514673) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea is O=C(Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea?

The InChIKey is HBRYGOJQCGUZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O2/c25-20-10-9-16(13-19(20)24(26,27)28)31-23(35)30-15-7-5-14(6-8-15)11-12-29-21-17-3-1-2-4-18(17)22(34)33-32-21/h1-10,13H,11-12H2,(H,29,32)(H,33,34)(H2,30,31,35).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea has a molecular weight of 501.90 g/mol, XLogP of 5.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea is sourced from PubChem (CID 162514673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).