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

C23H16ClF3N4O2 — CID 69151686

IUPAC1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(Cc3ccc(Cl)cc3)n[nH]c(=O)c2c1
InChIInChI=1S/C23H16ClF3N4O2/c24-15-6-4-13(5-7-15)10-20-18-9-8-17(12-19(18)21(32)31-30-20)29-22(33)28-16-3-1-2-14(11-16)23(25,26)27/h1-9,11-12H,10H2,(H,31,32)(H2,28,29,33)
InChIKeyFLHMHXWYEMUPQG-UHFFFAOYSA-N
MW472.85 g/mol
LogP5.83
Rot. Bonds4

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

1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 69151686) has the molecular formula C23H16ClF3N4O2 and a molecular weight of 472.85 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID69151686
Molecular FormulaC23H16ClF3N4O2
Molecular Weight472.85 g/mol
Exact Mass472.09
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(Cc3ccc(Cl)cc3)n[nH]c(=O)c2c1
InChIInChI=1S/C23H16ClF3N4O2/c24-15-6-4-13(5-7-15)10-20-18-9-8-17(12-19(18)21(32)31-30-20)29-22(33)28-16-3-1-2-14(11-16)23(25,26)27/h1-9,11-12H,10H2,(H,31,32)(H2,28,29,33)
InChIKeyFLHMHXWYEMUPQG-UHFFFAOYSA-N
XLogP5.83
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 69151686) is 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(Cc3ccc(Cl)cc3)n[nH]c(=O)c2c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FLHMHXWYEMUPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O2/c24-15-6-4-13(5-7-15)10-20-18-9-8-17(12-19(18)21(32)31-30-20)29-22(33)28-16-3-1-2-14(11-16)23(25,26)27/h1-9,11-12H,10H2,(H,31,32)(H2,28,29,33).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 472.85 g/mol, XLogP of 5.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69151686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).