N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide

C26H24F3N3O4S — CID 4684829

About N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4684829) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4684829
• Molecular Formula: C26H24F3N3O4S
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H24F3N3O4S/c1-2-11-31(25(34)30-20-8-6-19(7-9-20)26(27,28)29)16-24(33)32(15-21-4-3-12-37-21)14-18-5-10-22-23(13-18)36-17-35-22/h2-10,12-13H,1,11,14-17H2,(H,30,34)
• InChIKey: MVJFGYPPWNNJKC-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 4684829) is N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is MVJFGYPPWNNJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c1-2-11-31(25(34)30-20-8-6-19(7-9-20)26(27,28)29)16-24(33)32(15-21-4-3-12-37-21)14-18-5-10-22-23(13-18)36-17-35-22/h2-10,12-13H,1,11,14-17H2,(H,30,34).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 531.56 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4684829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).