3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide

C26H20F3NO4 — CID 123474277

About 3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide

3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 123474277) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is 3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 123474277
• Molecular Formula: C26H20F3NO4
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.13
• IUPAC Name: 3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide
• SMILES: NC(=O)c1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C(F)(F)F)c1
• InChI: InChI=1S/C26H20F3NO4/c27-26(28,29)20-10-15(4-6-19(20)16-2-1-3-17(12-16)24(30)32)11-23(31)25(8-9-25)18-5-7-21-22(13-18)34-14-33-21/h1-7,10,12-13H,8-9,11,14H2,(H2,30,32)
• InChIKey: NWRNRBYNYOHJST-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide (CID 123474277) is 3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide is NC(=O)c1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C(F)(F)F)c1.

What is the InChIKey of 3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide?

The InChIKey is NWRNRBYNYOHJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c27-26(28,29)20-10-15(4-6-19(20)16-2-1-3-17(12-16)24(30)32)11-23(31)25(8-9-25)18-5-7-21-22(13-18)34-14-33-21/h1-7,10,12-13H,8-9,11,14H2,(H2,30,32).

What are the key properties of 3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide?

3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 467.44 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123474277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).