7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C32H35F2N3O6S — CID 168986132

About 7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 168986132) has the molecular formula C32H35F2N3O6S and a molecular weight of 627.71 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 168986132
• Molecular Formula: C32H35F2N3O6S
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.22
• IUPAC Name: 7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc3c(c2)OCO3)c2c(c1C)OC(C)(C1CCN(CC(F)F)CC1)O2
• InChI: InChI=1S/C32H35F2N3O6S/c1-17-11-26(44-4)23(31(39)36-17)14-35-30(38)21-13-22(19-5-6-24-25(12-19)41-16-40-24)29-28(18(21)2)42-32(3,43-29)20-7-9-37(10-8-20)15-27(33)34/h5-6,11-13,20,27H,7-10,14-16H2,1-4H3,(H,35,38)(H,36,39)
• InChIKey: CPYMAPSYFPNDIS-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 102.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 168986132) is 7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc3c(c2)OCO3)c2c(c1C)OC(C)(C1CCN(CC(F)F)CC1)O2.

What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is CPYMAPSYFPNDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O6S/c1-17-11-26(44-4)23(31(39)36-17)14-35-30(38)21-13-22(19-5-6-24-25(12-19)41-16-40-24)29-28(18(21)2)42-32(3,43-29)20-7-9-37(10-8-20)15-27(33)34/h5-6,11-13,20,27H,7-10,14-16H2,1-4H3,(H,35,38)(H,36,39).

What are the key properties of 7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 627.71 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 168986132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).