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

C26H30ClF2NO5 — CID 71956653

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

(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 71956653) has the molecular formula C26H30ClF2NO5 and a molecular weight of 509.98 g/mol. Its IUPAC name is (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• PubChem CID: 71956653
• Molecular Formula: C26H30ClF2NO5
• Molecular Weight: 509.98 g/mol
• Exact Mass: 509.18
• IUPAC Name: (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• SMILES: CCNC(=O)[C@@]1(OCc2ccc(F)cc2F)CC(OCc2cccc(Cl)c2)[C@@H]2OC(C)(C)O[C@@H]2C1
• InChI: InChI=1S/C26H30ClF2NO5/c1-4-30-24(31)26(33-15-17-8-9-19(28)11-20(17)29)12-21(23-22(13-26)34-25(2,3)35-23)32-14-16-6-5-7-18(27)10-16/h5-11,21-23H,4,12-15H2,1-3H3,(H,30,31)/t21?,22-,23+,26-/m1/s1
• InChIKey: RVUWMBFCHDITLE-MCDNJBFBSA-N
• XLogP: 4.91
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.98
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 71956653) is (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is CCNC(=O)[C@@]1(OCc2ccc(F)cc2F)CC(OCc2cccc(Cl)c2)[C@@H]2OC(C)(C)O[C@@H]2C1.

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

The InChIKey is RVUWMBFCHDITLE-MCDNJBFBSA-N. The full InChI is InChI=1S/C26H30ClF2NO5/c1-4-30-24(31)26(33-15-17-8-9-19(28)11-20(17)29)12-21(23-22(13-26)34-25(2,3)35-23)32-14-16-6-5-7-18(27)10-16/h5-11,21-23H,4,12-15H2,1-3H3,(H,30,31)/t21?,22-,23+,26-/m1/s1.

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

(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 509.98 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71956653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).