(3aR,5R,7R,7aS)-2,2-dimethyl-N-morpholin-4-yl-7-prop-2-enoxy-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

C25H33F3N2O6 — CID 93304286

About (3aR,5R,7R,7aS)-2,2-dimethyl-N-morpholin-4-yl-7-prop-2-enoxy-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

(3aR,5R,7R,7aS)-2,2-dimethyl-N-morpholin-4-yl-7-prop-2-enoxy-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 93304286) has the molecular formula C25H33F3N2O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is (3aR,5R,7R,7aS)-2,2-dimethyl-N-morpholin-4-yl-7-prop-2-enoxy-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-N-morpholin-4-yl-7-prop-2-enoxy-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• PubChem CID: 93304286
• Molecular Formula: C25H33F3N2O6
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.23
• IUPAC Name: (3aR,5R,7R,7aS)-2,2-dimethyl-N-morpholin-4-yl-7-prop-2-enoxy-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• SMILES: C=CCO[C@@H]1C[C@](OCc2cccc(C(F)(F)F)c2)(C(=O)NN2CCOCC2)C[C@H]2OC(C)(C)O[C@@H]12
• InChI: InChI=1S/C25H33F3N2O6/c1-4-10-33-19-14-24(15-20-21(19)36-23(2,3)35-20,22(31)29-30-8-11-32-12-9-30)34-16-17-6-5-7-18(13-17)25(26,27)28/h4-7,13,19-21H,1,8-12,14-16H2,2-3H3,(H,29,31)/t19-,20-,21+,24-/m1/s1
• InChIKey: KQOCUOJZZDIBBV-IUBSTNSRSA-N
• XLogP: 3.21
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7R,7aS)-2,2-dimethyl-N-morpholin-4-yl-7-prop-2-enoxy-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-N-morpholin-4-yl-7-prop-2-enoxy-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 93304286) is (3aR,5R,7R,7aS)-2,2-dimethyl-N-morpholin-4-yl-7-prop-2-enoxy-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-N-morpholin-4-yl-7-prop-2-enoxy-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-N-morpholin-4-yl-7-prop-2-enoxy-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is C=CCO[C@@H]1C[C@](OCc2cccc(C(F)(F)F)c2)(C(=O)NN2CCOCC2)C[C@H]2OC(C)(C)O[C@@H]12.

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

The InChIKey is KQOCUOJZZDIBBV-IUBSTNSRSA-N. The full InChI is InChI=1S/C25H33F3N2O6/c1-4-10-33-19-14-24(15-20-21(19)36-23(2,3)35-20,22(31)29-30-8-11-32-12-9-30)34-16-17-6-5-7-18(13-17)25(26,27)28/h4-7,13,19-21H,1,8-12,14-16H2,2-3H3,(H,29,31)/t19-,20-,21+,24-/m1/s1.

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

(3aR,5R,7R,7aS)-2,2-dimethyl-N-morpholin-4-yl-7-prop-2-enoxy-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7R,7aS)-2,2-dimethyl-N-morpholin-4-yl-7-prop-2-enoxy-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93304286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).