N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide

C29H36F2N4O4S — CID 172594477

About N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide

N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide (PubChem CID 172594477) has the molecular formula C29H36F2N4O4S and a molecular weight of 574.69 g/mol. Its IUPAC name is N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide
• PubChem CID: 172594477
• Molecular Formula: C29H36F2N4O4S
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.24
• IUPAC Name: N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide
• SMILES: CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3c(c(N4CCC(F)(F)CC4)c2)OCC3)c(N2CCC3(C)CC3C2)c1
• InChI: InChI=1S/C29H36F2N4O4S/c1-3-40(37,38)33-21-4-5-23(24(15-21)35-10-7-28(2)17-20(28)18-35)27(36)32-22-14-19-6-13-39-26(19)25(16-22)34-11-8-29(30,31)9-12-34/h4-5,14-16,20,33H,3,6-13,17-18H2,1-2H3,(H,32,36)
• InChIKey: ZBAARIBETFZRIB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide?

The IUPAC name of N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide (CID 172594477) is N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide.

What is the SMILES notation for N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide?

The canonical SMILES for N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide is CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3c(c(N4CCC(F)(F)CC4)c2)OCC3)c(N2CCC3(C)CC3C2)c1.

What is the InChIKey of N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide?

The InChIKey is ZBAARIBETFZRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4O4S/c1-3-40(37,38)33-21-4-5-23(24(15-21)35-10-7-28(2)17-20(28)18-35)27(36)32-22-14-19-6-13-39-26(19)25(16-22)34-11-8-29(30,31)9-12-34/h4-5,14-16,20,33H,3,6-13,17-18H2,1-2H3,(H,32,36).

What are the key properties of N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide?

N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide has a molecular weight of 574.69 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide is sourced from PubChem (CID 172594477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).