1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide

C26H23F2NO4 — CID 59206955

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
SMILESCCOc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc1
InChIInChI=1S/C26H23F2NO4/c1-3-31-20-9-5-17(6-10-20)21-15-19(8-4-16(21)2)29-24(30)25(12-13-25)18-7-11-22-23(14-18)33-26(27,28)32-22/h4-11,14-15H,3,12-13H2,1-2H3,(H,29,30)
InChIKeyOKEPHHSFZAMRMV-UHFFFAOYSA-N
MW451.47 g/mol
LogP6.05
Rot. Bonds6

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide (PubChem CID 59206955) has the molecular formula C26H23F2NO4 and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
PubChem CID59206955
Molecular FormulaC26H23F2NO4
Molecular Weight451.47 g/mol
Exact Mass451.16
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
SMILESCCOc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc1
InChIInChI=1S/C26H23F2NO4/c1-3-31-20-9-5-17(6-10-20)21-15-19(8-4-16(21)2)29-24(30)25(12-13-25)18-7-11-22-23(14-18)33-26(27,28)32-22/h4-11,14-15H,3,12-13H2,1-2H3,(H,29,30)
InChIKeyOKEPHHSFZAMRMV-UHFFFAOYSA-N
XLogP6.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen
CID 159529583
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(1H-indol-5-yl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206227
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-methyl-3-(3-oxo-1H-2-benzofuran-5-yl)phenyl]cyclopropane-1-carboxamide
CID 25134323
1-(1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206609
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206759
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(2-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59205976
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 70846736
3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
CID 59206871
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]ethanone
CID 123978715
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-ethylbenzamide
CID 59206879

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide (CID 59206955) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide is CCOc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide?
The InChIKey is OKEPHHSFZAMRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO4/c1-3-31-20-9-5-17(6-10-20)21-15-19(8-4-16(21)2)29-24(30)25(12-13-25)18-7-11-22-23(14-18)33-26(27,28)32-22/h4-11,14-15H,3,12-13H2,1-2H3,(H,29,30).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).