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

C29H32F2N2O5 — CID 42811960

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

(3aR,5R,7aS)-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 42811960) has the molecular formula C29H32F2N2O5 and a molecular weight of 526.58 g/mol. Its IUPAC name is (3aR,5R,7aS)-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (3aR,5R,7aS)-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• PubChem CID: 42811960
• Molecular Formula: C29H32F2N2O5
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.23
• IUPAC Name: (3aR,5R,7aS)-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
• SMILES: CC1(C)O[C@@H]2C[C@@](OCc3ccc(C#N)cc3)(C(=O)NCC3CC3)CC(OCc3c(F)cccc3F)[C@@H]2O1
• InChI: InChI=1S/C29H32F2N2O5/c1-28(2)37-25-13-29(27(34)33-15-19-8-9-19,36-16-20-10-6-18(14-32)7-11-20)12-24(26(25)38-28)35-17-21-22(30)4-3-5-23(21)31/h3-7,10-11,19,24-26H,8-9,12-13,15-17H2,1-2H3,(H,33,34)/t24?,25-,26+,29-/m1/s1
• InChIKey: NXBLEVMONHVAGO-CIIYXKIESA-N
• XLogP: 4.52
• TPSA: 89.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3aR,5R,7aS)-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 42811960) is (3aR,5R,7aS)-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for (3aR,5R,7aS)-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is CC1(C)O[C@@H]2C[C@@](OCc3ccc(C#N)cc3)(C(=O)NCC3CC3)CC(OCc3c(F)cccc3F)[C@@H]2O1.

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

The InChIKey is NXBLEVMONHVAGO-CIIYXKIESA-N. The full InChI is InChI=1S/C29H32F2N2O5/c1-28(2)37-25-13-29(27(34)33-15-19-8-9-19,36-16-20-10-6-18(14-32)7-11-20)12-24(26(25)38-28)35-17-21-22(30)4-3-5-23(21)31/h3-7,10-11,19,24-26H,8-9,12-13,15-17H2,1-2H3,(H,33,34)/t24?,25-,26+,29-/m1/s1.

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

(3aR,5R,7aS)-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7aS)-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42811960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).