(3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

C31H39F3N2O5 — CID 98417696

About (3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

(3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 98417696) has the molecular formula C31H39F3N2O5 and a molecular weight of 576.66 g/mol. Its IUPAC name is (3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• PubChem CID: 98417696
• Molecular Formula: C31H39F3N2O5
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.28
• IUPAC Name: (3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• SMILES: CC1(C)O[C@H]2[C@H](OCc3ccccc3)C[C@](OCc3cccc(C(F)(F)F)c3)(C(=O)NCCN3CCCC3)C[C@H]2O1
• InChI: InChI=1S/C31H39F3N2O5/c1-29(2)40-26-19-30(28(37)35-13-16-36-14-6-7-15-36,39-21-23-11-8-12-24(17-23)31(32,33)34)18-25(27(26)41-29)38-20-22-9-4-3-5-10-22/h3-5,8-12,17,25-27H,6-7,13-16,18-21H2,1-2H3,(H,35,37)/t25-,26-,27+,30-/m1/s1
• InChIKey: WYGJDEYUHXVZBL-KMFVSHEXSA-N
• XLogP: 5.07
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

The IUPAC name of (3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 98417696) is (3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for (3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for (3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is CC1(C)O[C@H]2[C@H](OCc3ccccc3)C[C@](OCc3cccc(C(F)(F)F)c3)(C(=O)NCCN3CCCC3)C[C@H]2O1.

What is the InChIKey of (3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

The InChIKey is WYGJDEYUHXVZBL-KMFVSHEXSA-N. The full InChI is InChI=1S/C31H39F3N2O5/c1-29(2)40-26-19-30(28(37)35-13-16-36-14-6-7-15-36,39-21-23-11-8-12-24(17-23)31(32,33)34)18-25(27(26)41-29)38-20-22-9-4-3-5-10-22/h3-5,8-12,17,25-27H,6-7,13-16,18-21H2,1-2H3,(H,35,37)/t25-,26-,27+,30-/m1/s1.

What are the key properties of (3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?

(3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98417696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).