1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C25H20F3NO4 — CID 59206387

About 1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 59206387) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 59206387
• Molecular Formula: C25H20F3NO4
• Molecular Weight: 455.43 g/mol
• Exact Mass: 455.13
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1ccc(-c2ccccc2CO)c(C(F)(F)F)c1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C25H20F3NO4/c26-25(27,28)20-12-17(6-7-19(20)18-4-2-1-3-15(18)13-30)29-23(31)24(9-10-24)16-5-8-21-22(11-16)33-14-32-21/h1-8,11-12,30H,9-10,13-14H2,(H,29,31)
• InChIKey: WMSAAXDXKDVLBI-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.43
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 59206387) is 1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(-c2ccccc2CO)c(C(F)(F)F)c1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is WMSAAXDXKDVLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO4/c26-25(27,28)20-12-17(6-7-19(20)18-4-2-1-3-15(18)13-30)29-23(31)24(9-10-24)16-5-8-21-22(11-16)33-14-32-21/h1-8,11-12,30H,9-10,13-14H2,(H,29,31).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 455.43 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).