1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H22F3N5O2 — CID 20818736

About 1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 20818736) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 20818736
• Molecular Formula: C21H22F3N5O2
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.17
• IUPAC Name: 1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)(CNC(=O)Nc1cccc(C(F)(F)F)c1)CNc1n[nH]c(=O)c2ccccc12
• InChI: InChI=1S/C21H22F3N5O2/c1-20(2,11-25-17-15-8-3-4-9-16(15)18(30)29-28-17)12-26-19(31)27-14-7-5-6-13(10-14)21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,28)(H,29,30)(H2,26,27,31)
• InChIKey: ZSDLDDHJECCMHR-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 20818736) is 1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(CNC(=O)Nc1cccc(C(F)(F)F)c1)CNc1n[nH]c(=O)c2ccccc12.

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

The InChIKey is ZSDLDDHJECCMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-20(2,11-25-17-15-8-3-4-9-16(15)18(30)29-28-17)12-26-19(31)27-14-7-5-6-13(10-14)21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,28)(H,29,30)(H2,26,27,31).

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

1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 433.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 20818736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).