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

C28H31F3N2O6 — CID 98421712

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

(3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-ethyl-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 98421712) has the molecular formula C28H31F3N2O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is (3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-ethyl-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-ethyl-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• PubChem CID: 98421712
• Molecular Formula: C28H31F3N2O6
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.21
• IUPAC Name: (3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-ethyl-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• SMILES: CCNC(=O)[C@@]1(OCc2ccccc2C#N)C[C@H](OCc2cccc(OC(F)(F)F)c2)[C@@H]2OC(C)(C)O[C@@H]2C1
• InChI: InChI=1S/C28H31F3N2O6/c1-4-33-25(34)27(36-17-20-10-6-5-9-19(20)15-32)13-22(24-23(14-27)38-26(2,3)39-24)35-16-18-8-7-11-21(12-18)37-28(29,30)31/h5-12,22-24H,4,13-14,16-17H2,1-3H3,(H,33,34)/t22-,23+,24-,27+/m0/s1
• InChIKey: MAKUBMKLDBRACQ-AALWMKDKSA-N
• XLogP: 4.75
• TPSA: 99.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-ethyl-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 98421712) is (3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-ethyl-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for (3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-ethyl-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is CCNC(=O)[C@@]1(OCc2ccccc2C#N)C[C@H](OCc2cccc(OC(F)(F)F)c2)[C@@H]2OC(C)(C)O[C@@H]2C1.

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

The InChIKey is MAKUBMKLDBRACQ-AALWMKDKSA-N. The full InChI is InChI=1S/C28H31F3N2O6/c1-4-33-25(34)27(36-17-20-10-6-5-9-19(20)15-32)13-22(24-23(14-27)38-26(2,3)39-24)35-16-18-8-7-11-21(12-18)37-28(29,30)31/h5-12,22-24H,4,13-14,16-17H2,1-3H3,(H,33,34)/t22-,23+,24-,27+/m0/s1.

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

(3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-ethyl-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 548.56 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-ethyl-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98421712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).