N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C17H11ClF3N3O2 — CID 4844498

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3N3O2/c18-13-6-5-9(7-12(13)17(19,20)21)22-15(25)8-14-10-3-1-2-4-11(10)16(26)24-23-14/h1-7H,8H2,(H,22,25)(H,24,26)
InChIKeyWVQGJRHIBMEEFC-UHFFFAOYSA-N
MW381.74 g/mol
LogP3.78
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 4844498) has the molecular formula C17H11ClF3N3O2 and a molecular weight of 381.74 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID4844498
Molecular FormulaC17H11ClF3N3O2
Molecular Weight381.74 g/mol
Exact Mass381.05
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3N3O2/c18-13-6-5-9(7-12(13)17(19,20)21)22-15(25)8-14-10-3-1-2-4-11(10)16(26)24-23-14/h1-7H,8H2,(H,22,25)(H,24,26)
InChIKeyWVQGJRHIBMEEFC-UHFFFAOYSA-N
XLogP3.78
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 4844498) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is WVQGJRHIBMEEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2/c18-13-6-5-9(7-12(13)17(19,20)21)22-15(25)8-14-10-3-1-2-4-11(10)16(26)24-23-14/h1-7H,8H2,(H,22,25)(H,24,26).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 381.74 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 4844498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).