N-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide

C22H15F5N4O3 — CID 126665895

IUPACN-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)c3c(C)noc23)ccc1F
InChIInChI=1S/C22H15F5N4O3/c1-10-18-20(34-30-10)19(13-4-6-16(24)17(8-13)28-11(2)32)29-31(21(18)33)9-12-3-5-15(23)14(7-12)22(25,26)27/h3-8H,9H2,1-2H3,(H,28,32)
InChIKeyMSWSPHIAELHXJA-UHFFFAOYSA-N
MW478.38 g/mol
LogP4.66
Rot. Bonds4

About N-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide

N-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide (PubChem CID 126665895) has the molecular formula C22H15F5N4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is N-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide
PubChem CID126665895
Molecular FormulaC22H15F5N4O3
Molecular Weight478.38 g/mol
Exact Mass478.11
IUPAC NameN-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)c3c(C)noc23)ccc1F
InChIInChI=1S/C22H15F5N4O3/c1-10-18-20(34-30-10)19(13-4-6-16(24)17(8-13)28-11(2)32)29-31(21(18)33)9-12-3-5-15(23)14(7-12)22(25,26)27/h3-8H,9H2,1-2H3,(H,28,32)
InChIKeyMSWSPHIAELHXJA-UHFFFAOYSA-N
XLogP4.66
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.66
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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide?
The IUPAC name of N-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide (CID 126665895) is N-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide?
The canonical SMILES for N-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide is CC(=O)Nc1cc(-c2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)c3c(C)noc23)ccc1F.
What is the InChIKey of N-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide?
The InChIKey is MSWSPHIAELHXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O3/c1-10-18-20(34-30-10)19(13-4-6-16(24)17(8-13)28-11(2)32)29-31(21(18)33)9-12-3-5-15(23)14(7-12)22(25,26)27/h3-8H,9H2,1-2H3,(H,28,32).
What are the key properties of N-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide?
N-[2-fluoro-5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide has a molecular weight of 478.38 g/mol, XLogP of 4.66, 4 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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide is sourced from PubChem (CID 126665895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).