N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide

C28H19F3N4O4 — CID 69160583

IUPACN-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(F)(F)F)c(-n2nc(-c3cc(C)cc(-c4cnco4)c3)c3ccccc3c2=O)c1
InChIInChI=1S/C28H19F3N4O4/c1-15-9-17(24-13-32-14-39-24)11-18(10-15)25-20-5-3-4-6-21(20)27(38)35(34-25)23-12-19(33-16(2)36)7-8-22(23)26(37)28(29,30)31/h3-14H,1-2H3,(H,33,36)
InChIKeyMXYFOWNDHIRYJH-UHFFFAOYSA-N
MW532.48 g/mol
LogP5.72
Rot. Bonds5

About N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide

N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide (PubChem CID 69160583) has the molecular formula C28H19F3N4O4 and a molecular weight of 532.48 g/mol. Its IUPAC name is N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide
PubChem CID69160583
Molecular FormulaC28H19F3N4O4
Molecular Weight532.48 g/mol
Exact Mass532.14
IUPAC NameN-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(F)(F)F)c(-n2nc(-c3cc(C)cc(-c4cnco4)c3)c3ccccc3c2=O)c1
InChIInChI=1S/C28H19F3N4O4/c1-15-9-17(24-13-32-14-39-24)11-18(10-15)25-20-5-3-4-6-21(20)27(38)35(34-25)23-12-19(33-16(2)36)7-8-22(23)26(37)28(29,30)31/h3-14H,1-2H3,(H,33,36)
InChIKeyMXYFOWNDHIRYJH-UHFFFAOYSA-N
XLogP5.72
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide?
The IUPAC name of N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide (CID 69160583) is N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide?
The canonical SMILES for N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide is CC(=O)Nc1ccc(C(=O)C(F)(F)F)c(-n2nc(-c3cc(C)cc(-c4cnco4)c3)c3ccccc3c2=O)c1.
What is the InChIKey of N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide?
The InChIKey is MXYFOWNDHIRYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O4/c1-15-9-17(24-13-32-14-39-24)11-18(10-15)25-20-5-3-4-6-21(20)27(38)35(34-25)23-12-19(33-16(2)36)7-8-22(23)26(37)28(29,30)31/h3-14H,1-2H3,(H,33,36).
What are the key properties of N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide?
N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide has a molecular weight of 532.48 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide is sourced from PubChem (CID 69160583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).