2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide

C22H24F3N3O4 — CID 22066246

IUPAC2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide
SMILESCc1cc(OC(F)(F)F)ccc1NC(=O)c1ccccc1C(=O)NC(C)CC(=O)N(C)C
InChIInChI=1S/C22H24F3N3O4/c1-13-11-15(32-22(23,24)25)9-10-18(13)27-21(31)17-8-6-5-7-16(17)20(30)26-14(2)12-19(29)28(3)4/h5-11,14H,12H2,1-4H3,(H,26,30)(H,27,31)
InChIKeyWPQINSRCFMGWMT-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.74
Rot. Bonds7

About 2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide

2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide (PubChem CID 22066246) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide
PubChem CID22066246
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide
SMILESCc1cc(OC(F)(F)F)ccc1NC(=O)c1ccccc1C(=O)NC(C)CC(=O)N(C)C
InChIInChI=1S/C22H24F3N3O4/c1-13-11-15(32-22(23,24)25)9-10-18(13)27-21(31)17-8-6-5-7-16(17)20(30)26-14(2)12-19(29)28(3)4/h5-11,14H,12H2,1-4H3,(H,26,30)(H,27,31)
InChIKeyWPQINSRCFMGWMT-UHFFFAOYSA-N
XLogP3.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,2-N-bis(4-fluoro-2-methylphenyl)benzene-1,2-dicarboxamide
CID 2811694
methyl 2-[[4-(diethylamino)-2-methylphenyl]carbamoyl]benzoate
CID 108785560
1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea
CID 135019693
2-iodo-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46483070
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
2-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 139470230
2-methyl-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 17395074
2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid
CID 90451527
2-fluoro-N-(4-methoxy-2-methylphenyl)pyridine-3-carboxamide
CID 114037696
[2-chloro-4-[2-methyl-4-(trifluoromethoxy)anilino]phenyl]-(2-methylphenyl)methanone
CID 11235486
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2,4,5-trimethylbenzamide
CID 100708807
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(2-fluoro-4-methylphenyl)benzamide
CID 43016105

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide?
The IUPAC name of 2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide (CID 22066246) is 2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide is Cc1cc(OC(F)(F)F)ccc1NC(=O)c1ccccc1C(=O)NC(C)CC(=O)N(C)C.
What is the InChIKey of 2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide?
The InChIKey is WPQINSRCFMGWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-13-11-15(32-22(23,24)25)9-10-18(13)27-21(31)17-8-6-5-7-16(17)20(30)26-14(2)12-19(29)28(3)4/h5-11,14H,12H2,1-4H3,(H,26,30)(H,27,31).
What are the key properties of 2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide?
2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide has a molecular weight of 451.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(dimethylamino)-4-oxobutan-2-yl]-1-N-[2-methyl-4-(trifluoromethoxy)phenyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 22066246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).