(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide

C22H20F3N3O3 — CID 92880947

IUPAC(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(-n2nc(O[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)ccc2=O)cc1C
InChIInChI=1S/C22H20F3N3O3/c1-13-7-8-18(11-14(13)2)28-20(29)10-9-19(27-28)31-15(3)21(30)26-17-6-4-5-16(12-17)22(23,24)25/h4-12,15H,1-3H3,(H,26,30)/t15-/m1/s1
InChIKeyJRFBGEGGFRDRIV-OAHLLOKOSA-N
MW431.41 g/mol
LogP4.27
Rot. Bonds5

About (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide

(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 92880947) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID92880947
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(-n2nc(O[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)ccc2=O)cc1C
InChIInChI=1S/C22H20F3N3O3/c1-13-7-8-18(11-14(13)2)28-20(29)10-9-19(27-28)31-15(3)21(30)26-17-6-4-5-16(12-17)22(23,24)25/h4-12,15H,1-3H3,(H,26,30)/t15-/m1/s1
InChIKeyJRFBGEGGFRDRIV-OAHLLOKOSA-N
XLogP4.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 92880845
(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 92880949
(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide
CID 95085426
(2S)-2-(3,4-dimethylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 890062
ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
CID 92881002
N-(2-chloro-4-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 46381627
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[2-(furan-2-yl)ethyl]propanamide
CID 46381662
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3-phenylpropyl)propanamide
CID 46381619
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 92880959
(2R)-N-(4-bromo-3-methylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 92880903
(2R)-2-(2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1254376
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 46381615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide (CID 92880947) is (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide is Cc1ccc(-n2nc(O[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)ccc2=O)cc1C.
What is the InChIKey of (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JRFBGEGGFRDRIV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-13-7-8-18(11-14(13)2)28-20(29)10-9-19(27-28)31-15(3)21(30)26-17-6-4-5-16(12-17)22(23,24)25/h4-12,15H,1-3H3,(H,26,30)/t15-/m1/s1.
What are the key properties of (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide?
(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 431.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 92880947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).