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

C18H13ClF3N3O2 — CID 5077741

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C18H13ClF3N3O2/c1-25-17(27)12-5-3-2-4-11(12)15(24-25)9-16(26)23-10-6-7-14(19)13(8-10)18(20,21)22/h2-8H,9H2,1H3,(H,23,26)
InChIKeyMSDHPXMJBFNHHF-UHFFFAOYSA-N
MW395.77 g/mol
LogP3.79
Rot. Bonds3

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 5077741) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
PubChem CID5077741
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C18H13ClF3N3O2/c1-25-17(27)12-5-3-2-4-11(12)15(24-25)9-16(26)23-10-6-7-14(19)13(8-10)18(20,21)22/h2-8H,9H2,1H3,(H,23,26)
InChIKeyMSDHPXMJBFNHHF-UHFFFAOYSA-N
XLogP3.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (CID 5077741) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is Cn1nc(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2c1=O.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is MSDHPXMJBFNHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c1-25-17(27)12-5-3-2-4-11(12)15(24-25)9-16(26)23-10-6-7-14(19)13(8-10)18(20,21)22/h2-8H,9H2,1H3,(H,23,26).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 395.77 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 5077741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).