N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide

C26H24F5N3O3 — CID 162357593

IUPACN-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide
SMILESCc1ccc(C(F)(F)CNC(=O)c2c(Oc3cccc(C(F)(F)F)c3)nnc3c2CCOCC3)c(C)c1
InChIInChI=1S/C26H24F5N3O3/c1-15-6-7-20(16(2)12-15)25(27,28)14-32-23(35)22-19-8-10-36-11-9-21(19)33-34-24(22)37-18-5-3-4-17(13-18)26(29,30)31/h3-7,12-13H,8-11,14H2,1-2H3,(H,32,35)
InChIKeyIQNNQWRFLRETIH-UHFFFAOYSA-N
MW521.49 g/mol
LogP5.54
Rot. Bonds6

About N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide

N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide (PubChem CID 162357593) has the molecular formula C26H24F5N3O3 and a molecular weight of 521.49 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide
PubChem CID162357593
Molecular FormulaC26H24F5N3O3
Molecular Weight521.49 g/mol
Exact Mass521.17
IUPAC NameN-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide
SMILESCc1ccc(C(F)(F)CNC(=O)c2c(Oc3cccc(C(F)(F)F)c3)nnc3c2CCOCC3)c(C)c1
InChIInChI=1S/C26H24F5N3O3/c1-15-6-7-20(16(2)12-15)25(27,28)14-32-23(35)22-19-8-10-36-11-9-21(19)33-34-24(22)37-18-5-3-4-17(13-18)26(29,30)31/h3-7,12-13H,8-11,14H2,1-2H3,(H,32,35)
InChIKeyIQNNQWRFLRETIH-UHFFFAOYSA-N
XLogP5.54
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357803
N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide
CID 162357660
ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate
CID 162385369
N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357587
N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide
CID 166859356
3-chloro-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]cinnoline-4-carboxamide
CID 162357511
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 162357606
N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
CID 166859346
methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate
CID 166278546
N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 168803267
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954
2-methyl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbonyl chloride
CID 15104281

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide?
The IUPAC name of N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide (CID 162357593) is N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide is Cc1ccc(C(F)(F)CNC(=O)c2c(Oc3cccc(C(F)(F)F)c3)nnc3c2CCOCC3)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide?
The InChIKey is IQNNQWRFLRETIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5N3O3/c1-15-6-7-20(16(2)12-15)25(27,28)14-32-23(35)22-19-8-10-36-11-9-21(19)33-34-24(22)37-18-5-3-4-17(13-18)26(29,30)31/h3-7,12-13H,8-11,14H2,1-2H3,(H,32,35).
What are the key properties of N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide?
N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide has a molecular weight of 521.49 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide is sourced from PubChem (CID 162357593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).