5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide

C25H21FN2O4 — CID 24738544

IUPAC5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C25H21FN2O4/c1-14-2-5-17(12-18(14)15-3-6-20(26)19(10-15)23(27)29)28-24(30)25(8-9-25)16-4-7-21-22(11-16)32-13-31-21/h2-7,10-12H,8-9,13H2,1H3,(H2,27,29)(H,28,30)
InChIKeyKOQDZVFGQIFRBF-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.30
Rot. Bonds5

About 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide

5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide (PubChem CID 24738544) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide
PubChem CID24738544
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C25H21FN2O4/c1-14-2-5-17(12-18(14)15-3-6-20(26)19(10-15)23(27)29)28-24(30)25(8-9-25)16-4-7-21-22(11-16)32-13-31-21/h2-7,10-12H,8-9,13H2,1H3,(H2,27,29)(H,28,30)
InChIKeyKOQDZVFGQIFRBF-UHFFFAOYSA-N
XLogP4.30
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide?
The IUPAC name of 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide (CID 24738544) is 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide?
The canonical SMILES for 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide?
The InChIKey is KOQDZVFGQIFRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-14-2-5-17(12-18(14)15-3-6-20(26)19(10-15)23(27)29)28-24(30)25(8-9-25)16-4-7-21-22(11-16)32-13-31-21/h2-7,10-12H,8-9,13H2,1H3,(H2,27,29)(H,28,30).
What are the key properties of 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide?
5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide has a molecular weight of 432.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 24738544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).