N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

C23H15ClF3N3O2 — CID 53239109

IUPACN-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)Nn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H15ClF3N3O2/c24-17-10-8-15(9-11-17)21-18-6-1-2-7-19(18)22(32)30(29-21)28-20(31)13-14-4-3-5-16(12-14)23(25,26)27/h1-12H,13H2,(H,28,31)
InChIKeyBEJAMGDJKSJXTA-UHFFFAOYSA-N
MW457.84 g/mol
LogP5.05
Rot. Bonds4

About N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 53239109) has the molecular formula C23H15ClF3N3O2 and a molecular weight of 457.84 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID53239109
Molecular FormulaC23H15ClF3N3O2
Molecular Weight457.84 g/mol
Exact Mass457.08
IUPAC NameN-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)Nn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H15ClF3N3O2/c24-17-10-8-15(9-11-17)21-18-6-1-2-7-19(18)22(32)30(29-21)28-20(31)13-14-4-3-5-16(12-14)23(25,26)27/h1-12H,13H2,(H,28,31)
InChIKeyBEJAMGDJKSJXTA-UHFFFAOYSA-N
XLogP5.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 53239109) is N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1cccc(C(F)(F)F)c1)Nn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BEJAMGDJKSJXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O2/c24-17-10-8-15(9-11-17)21-18-6-1-2-7-19(18)22(32)30(29-21)28-20(31)13-14-4-3-5-16(12-14)23(25,26)27/h1-12H,13H2,(H,28,31).
What are the key properties of N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 457.84 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53239109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).