N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide

C22H15F5N4O3 — CID 126666049

IUPACN-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2nn(CCc3cc(C(F)(F)F)ccc3F)c(=O)c3cnoc23)ccc1F
InChIInChI=1S/C22H15F5N4O3/c1-11(32)29-18-9-13(2-4-17(18)24)19-20-15(10-28-34-20)21(33)31(30-19)7-6-12-8-14(22(25,26)27)3-5-16(12)23/h2-5,8-10H,6-7H2,1H3,(H,29,32)
InChIKeyOCOXZJIERMHDLD-UHFFFAOYSA-N
MW478.38 g/mol
LogP4.55
Rot. Bonds5

About N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide

N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide (PubChem CID 126666049) has the molecular formula C22H15F5N4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide
PubChem CID126666049
Molecular FormulaC22H15F5N4O3
Molecular Weight478.38 g/mol
Exact Mass478.11
IUPAC NameN-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2nn(CCc3cc(C(F)(F)F)ccc3F)c(=O)c3cnoc23)ccc1F
InChIInChI=1S/C22H15F5N4O3/c1-11(32)29-18-9-13(2-4-17(18)24)19-20-15(10-28-34-20)21(33)31(30-19)7-6-12-8-14(22(25,26)27)3-5-16(12)23/h2-5,8-10H,6-7H2,1H3,(H,29,32)
InChIKeyOCOXZJIERMHDLD-UHFFFAOYSA-N
XLogP4.55
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide?
The IUPAC name of N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide (CID 126666049) is N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide?
The canonical SMILES for N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide is CC(=O)Nc1cc(-c2nn(CCc3cc(C(F)(F)F)ccc3F)c(=O)c3cnoc23)ccc1F.
What is the InChIKey of N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide?
The InChIKey is OCOXZJIERMHDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O3/c1-11(32)29-18-9-13(2-4-17(18)24)19-20-15(10-28-34-20)21(33)31(30-19)7-6-12-8-14(22(25,26)27)3-5-16(12)23/h2-5,8-10H,6-7H2,1H3,(H,29,32).
What are the key properties of N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide?
N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide has a molecular weight of 478.38 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide is sourced from PubChem (CID 126666049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).