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

C26H22F3NO4 — CID 59206609

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

1-(1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 59206609) has the molecular formula C26H22F3NO4 and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 59206609
• Molecular Formula: C26H22F3NO4
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.15
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: CCOc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(F)(F)F)cc1
• InChI: InChI=1S/C26H22F3NO4/c1-2-32-19-7-3-16(4-8-19)20-14-18(6-9-21(20)26(27,28)29)30-24(31)25(11-12-25)17-5-10-22-23(13-17)34-15-33-22/h3-10,13-14H,2,11-12,15H2,1H3,(H,30,31)
• InChIKey: UFJZWNCRCIDEDE-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 56.79 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	469.46
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 59206609) is 1-(1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CCOc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(F)(F)F)cc1.

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

The InChIKey is UFJZWNCRCIDEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4/c1-2-32-19-7-3-16(4-8-19)20-14-18(6-9-21(20)26(27,28)29)30-24(31)25(11-12-25)17-5-10-22-23(13-17)34-15-33-22/h3-10,13-14H,2,11-12,15H2,1H3,(H,30,31).

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

1-(1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).