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

C22H16F4N4O3 — CID 126666015

IUPACN-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)c3c(C)noc23)c1
InChIInChI=1S/C22H16F4N4O3/c1-11-18-20(33-29-11)19(14-4-3-5-15(9-14)27-12(2)31)28-30(21(18)32)10-13-6-7-17(23)16(8-13)22(24,25)26/h3-9H,10H2,1-2H3,(H,27,31)
InChIKeyBFDOYYMFHOSQPC-UHFFFAOYSA-N
MW460.39 g/mol
LogP4.52
Rot. Bonds4

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

N-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide (PubChem CID 126666015) has the molecular formula C22H16F4N4O3 and a molecular weight of 460.39 g/mol. Its IUPAC name is N-[3-[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-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide
PubChem CID126666015
Molecular FormulaC22H16F4N4O3
Molecular Weight460.39 g/mol
Exact Mass460.12
IUPAC NameN-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)c3c(C)noc23)c1
InChIInChI=1S/C22H16F4N4O3/c1-11-18-20(33-29-11)19(14-4-3-5-15(9-14)27-12(2)31)28-30(21(18)32)10-13-6-7-17(23)16(8-13)22(24,25)26/h3-9H,10H2,1-2H3,(H,27,31)
InChIKeyBFDOYYMFHOSQPC-UHFFFAOYSA-N
XLogP4.52
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[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-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide (CID 126666015) is N-[3-[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-[3-[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-[3-[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)Nc1cccc(-c2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)c3c(C)noc23)c1.
What is the InChIKey of N-[3-[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 BFDOYYMFHOSQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O3/c1-11-18-20(33-29-11)19(14-4-3-5-15(9-14)27-12(2)31)28-30(21(18)32)10-13-6-7-17(23)16(8-13)22(24,25)26/h3-9H,10H2,1-2H3,(H,27,31).
What are the key properties of N-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide?
N-[3-[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 460.39 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[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 126666015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).