(3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

C27H32F3NO6 — CID 42811884

About (3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

(3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 42811884) has the molecular formula C27H32F3NO6 and a molecular weight of 523.55 g/mol. Its IUPAC name is (3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• PubChem CID: 42811884
• Molecular Formula: C27H32F3NO6
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.22
• IUPAC Name: (3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• SMILES: CNC(=O)[C@@]1(OCc2cccc(C)c2)CC(OCc2cccc(OC(F)(F)F)c2)[C@@H]2OC(C)(C)O[C@@H]2C1
• InChI: InChI=1S/C27H32F3NO6/c1-17-7-5-8-18(11-17)16-34-26(24(32)31-4)13-21(23-22(14-26)36-25(2,3)37-23)33-15-19-9-6-10-20(12-19)35-27(28,29)30/h5-12,21-23H,13-16H2,1-4H3,(H,31,32)/t21?,22-,23+,26-/m1/s1
• InChIKey: PRUVLPUBISZVME-MCDNJBFBSA-N
• XLogP: 4.79
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

The IUPAC name of (3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 42811884) is (3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for (3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for (3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is CNC(=O)[C@@]1(OCc2cccc(C)c2)CC(OCc2cccc(OC(F)(F)F)c2)[C@@H]2OC(C)(C)O[C@@H]2C1.

What is the InChIKey of (3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

The InChIKey is PRUVLPUBISZVME-MCDNJBFBSA-N. The full InChI is InChI=1S/C27H32F3NO6/c1-17-7-5-8-18(11-17)16-34-26(24(32)31-4)13-21(23-22(14-26)36-25(2,3)37-23)33-15-19-9-6-10-20(12-19)35-27(28,29)30/h5-12,21-23H,13-16H2,1-4H3,(H,31,32)/t21?,22-,23+,26-/m1/s1.

What are the key properties of (3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

(3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 523.55 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42811884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).