1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea

C23H15Cl2F3N4O2 — CID 69150918

IUPAC1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(Cc3ccccc3C(F)(F)F)n[nH]c(=O)c2c1
InChIInChI=1S/C23H15Cl2F3N4O2/c24-18-8-6-14(11-19(18)25)30-22(34)29-13-5-7-15-16(10-13)21(33)32-31-20(15)9-12-3-1-2-4-17(12)23(26,27)28/h1-8,10-11H,9H2,(H,32,33)(H2,29,30,34)
InChIKeyVBOMPMGIORPCQU-UHFFFAOYSA-N
MW507.30 g/mol
LogP6.48
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea

1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea (PubChem CID 69150918) has the molecular formula C23H15Cl2F3N4O2 and a molecular weight of 507.30 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea
PubChem CID69150918
Molecular FormulaC23H15Cl2F3N4O2
Molecular Weight507.30 g/mol
Exact Mass506.05
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(Cc3ccccc3C(F)(F)F)n[nH]c(=O)c2c1
InChIInChI=1S/C23H15Cl2F3N4O2/c24-18-8-6-14(11-19(18)25)30-22(34)29-13-5-7-15-16(10-13)21(33)32-31-20(15)9-12-3-1-2-4-17(12)23(26,27)28/h1-8,10-11H,9H2,(H,32,33)(H2,29,30,34)
InChIKeyVBOMPMGIORPCQU-UHFFFAOYSA-N
XLogP6.48
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.30
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea (CID 69150918) is 1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(Cc3ccccc3C(F)(F)F)n[nH]c(=O)c2c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea?
The InChIKey is VBOMPMGIORPCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F3N4O2/c24-18-8-6-14(11-19(18)25)30-22(34)29-13-5-7-15-16(10-13)21(33)32-31-20(15)9-12-3-1-2-4-17(12)23(26,27)28/h1-8,10-11H,9H2,(H,32,33)(H2,29,30,34).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea?
1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea has a molecular weight of 507.30 g/mol, XLogP of 6.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea is sourced from PubChem (CID 69150918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).