N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide

C27H27F2N3O6 — CID 4055529

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 4055529) has the molecular formula C27H27F2N3O6 and a molecular weight of 527.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 4055529
• Molecular Formula: C27H27F2N3O6
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
• SMILES: O=C(CN(CC1CCCO1)C(=O)Nc1ccc(F)cc1F)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
• InChI: InChI=1S/C27H27F2N3O6/c28-19-6-7-23(22(29)12-19)30-27(34)32(15-21-4-2-10-36-21)16-26(33)31(14-20-3-1-9-35-20)13-18-5-8-24-25(11-18)38-17-37-24/h1,3,5-9,11-12,21H,2,4,10,13-17H2,(H,30,34)
• InChIKey: LDSUGUMMSJOTEW-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide (CID 4055529) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide is O=C(CN(CC1CCCO1)C(=O)Nc1ccc(F)cc1F)N(Cc1ccc2c(c1)OCO2)Cc1ccco1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is LDSUGUMMSJOTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O6/c28-19-6-7-23(22(29)12-19)30-27(34)32(15-21-4-2-10-36-21)16-26(33)31(14-20-3-1-9-35-20)13-18-5-8-24-25(11-18)38-17-37-24/h1,3,5-9,11-12,21H,2,4,10,13-17H2,(H,30,34).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 527.52 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 4055529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).