N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide

C21H14F7N3O2 — CID 121075835

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)n1nc(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C21H14F7N3O2/c1-11(31-18(32)7-6-17(30-31)12-2-4-15(22)5-3-12)19(33)29-16-9-13(20(23,24)25)8-14(10-16)21(26,27)28/h2-11H,1H3,(H,29,33)
InChIKeyWELFANDHVSMVMZ-UHFFFAOYSA-N
MW473.35 g/mol
LogP5.29
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide (PubChem CID 121075835) has the molecular formula C21H14F7N3O2 and a molecular weight of 473.35 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide
PubChem CID121075835
Molecular FormulaC21H14F7N3O2
Molecular Weight473.35 g/mol
Exact Mass473.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)n1nc(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C21H14F7N3O2/c1-11(31-18(32)7-6-17(30-31)12-2-4-15(22)5-3-12)19(33)29-16-9-13(20(23,24)25)8-14(10-16)21(26,27)28/h2-11H,1H3,(H,29,33)
InChIKeyWELFANDHVSMVMZ-UHFFFAOYSA-N
XLogP5.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.35
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,1-difluoroethyl)phenyl]-2-[6-oxo-3-[4-(trifluoromethyl)phenyl]pyridazin-1-yl]propanamide
CID 159216015
2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 134475470
(2R)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 40640805
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide
CID 121075957
2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 90517531
2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 142338860
(2R)-N-(4-fluorophenyl)-2-[3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 92735719
(2S)-N-(3-methoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 28623082
2-[3-(2-chloro-1,3-thiazol-4-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 134481227
2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 121075959
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101299
N-[5-[1-[(2R)-1-(4-fluoro-2-methylanilino)-1-oxopropan-2-yl]-6-oxopyridazin-3-yl]-2-methylphenyl]-2-methylpropanamide
CID 27260776

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide (CID 121075835) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide is CC(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)n1nc(-c2ccc(F)cc2)ccc1=O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide?
The InChIKey is WELFANDHVSMVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F7N3O2/c1-11(31-18(32)7-6-17(30-31)12-2-4-15(22)5-3-12)19(33)29-16-9-13(20(23,24)25)8-14(10-16)21(26,27)28/h2-11H,1H3,(H,29,33).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide has a molecular weight of 473.35 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide is sourced from PubChem (CID 121075835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).