N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

C26H26F3N3O5 — CID 4077906

About N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 4077906) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• PubChem CID: 4077906
• Molecular Formula: C26H26F3N3O5
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• SMILES: CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H26F3N3O5/c1-17(2)32(25(34)30-20-6-3-5-19(12-20)26(27,28)29)15-24(33)31(14-21-7-4-10-35-21)13-18-8-9-22-23(11-18)37-16-36-22/h3-12,17H,13-16H2,1-2H3,(H,30,34)
• InChIKey: HLXSTBQVOULJJM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 4077906) is N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The InChIKey is HLXSTBQVOULJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-17(2)32(25(34)30-20-6-3-5-19(12-20)26(27,28)29)15-24(33)31(14-21-7-4-10-35-21)13-18-8-9-22-23(11-18)37-16-36-22/h3-12,17H,13-16H2,1-2H3,(H,30,34).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 517.50 g/mol, XLogP of 5.50, 8 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)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 4077906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).