(3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

C28H35F2NO7 — CID 98421150

About (3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

(3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 98421150) has the molecular formula C28H35F2NO7 and a molecular weight of 535.58 g/mol. Its IUPAC name is (3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• PubChem CID: 98421150
• Molecular Formula: C28H35F2NO7
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.24
• IUPAC Name: (3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• SMILES: COCCNC(=O)[C@@]1(OCc2cccc(OC)c2)C[C@H](OCc2c(F)cccc2F)[C@@H]2OC(C)(C)O[C@@H]2C1
• InChI: InChI=1S/C28H35F2NO7/c1-27(2)37-24-15-28(26(32)31-11-12-33-3,36-16-18-7-5-8-19(13-18)34-4)14-23(25(24)38-27)35-17-20-21(29)9-6-10-22(20)30/h5-10,13,23-25H,11-12,14-17H2,1-4H3,(H,31,32)/t23-,24+,25-,28+/m0/s1
• InChIKey: MYFMBRGUHZUYHJ-HLPJKERBSA-N
• XLogP: 3.89
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

The IUPAC name of (3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 98421150) is (3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for (3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for (3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is COCCNC(=O)[C@@]1(OCc2cccc(OC)c2)C[C@H](OCc2c(F)cccc2F)[C@@H]2OC(C)(C)O[C@@H]2C1.

What is the InChIKey of (3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

The InChIKey is MYFMBRGUHZUYHJ-HLPJKERBSA-N. The full InChI is InChI=1S/C28H35F2NO7/c1-27(2)37-24-15-28(26(32)31-11-12-33-3,36-16-18-7-5-8-19(13-18)34-4)14-23(25(24)38-27)35-17-20-21(29)9-6-10-22(20)30/h5-10,13,23-25H,11-12,14-17H2,1-4H3,(H,31,32)/t23-,24+,25-,28+/m0/s1.

What are the key properties of (3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

(3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 535.58 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7S,7aS)-7-[(2,6-difluorophenyl)methoxy]-N-(2-methoxyethyl)-5-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98421150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).