3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

C27H18F9NO4 — CID 159350327

IUPAC3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(CC(=O)c2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C27H18F9NO4/c1-13-8-18(24(28,25(29,30)31)26(32,33)34)9-14(2)22(13)37-23(39)17-5-3-4-15(10-17)11-19(38)16-6-7-20-21(12-16)41-27(35,36)40-20/h3-10,12H,11H2,1-2H3,(H,37,39)
InChIKeyWGELILJPOCIUMR-UHFFFAOYSA-N
MW591.43 g/mol
LogP7.59
Rot. Bonds6

About 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (PubChem CID 159350327) has the molecular formula C27H18F9NO4 and a molecular weight of 591.43 g/mol. Its IUPAC name is 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
PubChem CID159350327
Molecular FormulaC27H18F9NO4
Molecular Weight591.43 g/mol
Exact Mass591.11
IUPAC Name3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(CC(=O)c2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C27H18F9NO4/c1-13-8-18(24(28,25(29,30)31)26(32,33)34)9-14(2)22(13)37-23(39)17-5-3-4-15(10-17)11-19(38)16-6-7-20-21(12-16)41-27(35,36)40-20/h3-10,12H,11H2,1-2H3,(H,37,39)
InChIKeyWGELILJPOCIUMR-UHFFFAOYSA-N
XLogP7.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.43
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide
CID 158755360
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 146573644
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59202372
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
2-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 58399658
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]phenyl]propanoic acid
CID 87301094
4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 163858868
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 122413502
2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide
CID 89106196
3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 88531405

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
The IUPAC name of 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (CID 159350327) is 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide.
What is the SMILES notation for 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
The canonical SMILES for 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(CC(=O)c2ccc3c(c2)OC(F)(F)O3)c1.
What is the InChIKey of 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
The InChIKey is WGELILJPOCIUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F9NO4/c1-13-8-18(24(28,25(29,30)31)26(32,33)34)9-14(2)22(13)37-23(39)17-5-3-4-15(10-17)11-19(38)16-6-7-20-21(12-16)41-27(35,36)40-20/h3-10,12H,11H2,1-2H3,(H,37,39).
What are the key properties of 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide has a molecular weight of 591.43 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide is sourced from PubChem (CID 159350327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).