N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide

C28H37F2N5O4S — CID 167272304

About N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide

N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide (PubChem CID 167272304) has the molecular formula C28H37F2N5O4S and a molecular weight of 577.70 g/mol. Its IUPAC name is N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide
• PubChem CID: 167272304
• Molecular Formula: C28H37F2N5O4S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.25
• IUPAC Name: N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide
• SMILES: CC(C)=C1CCN(c2cc(NS(=O)(=O)CCO)ccc2C(=O)Nc2cc(C)cc(N3CCC(F)(F)CC3)n2)CC1
• InChI: InChI=1S/C28H37F2N5O4S/c1-19(2)21-6-10-34(11-7-21)24-18-22(33-40(38,39)15-14-36)4-5-23(24)27(37)32-25-16-20(3)17-26(31-25)35-12-8-28(29,30)9-13-35/h4-5,16-18,33,36H,6-15H2,1-3H3,(H,31,32,37)
• InChIKey: QKOKJFUDAUMINZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
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 N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide?

The IUPAC name of N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide (CID 167272304) is N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide.

What is the SMILES notation for N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide?

The canonical SMILES for N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide is CC(C)=C1CCN(c2cc(NS(=O)(=O)CCO)ccc2C(=O)Nc2cc(C)cc(N3CCC(F)(F)CC3)n2)CC1.

What is the InChIKey of N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide?

The InChIKey is QKOKJFUDAUMINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O4S/c1-19(2)21-6-10-34(11-7-21)24-18-22(33-40(38,39)15-14-36)4-5-23(24)27(37)32-25-16-20(3)17-26(31-25)35-12-8-28(29,30)9-13-35/h4-5,16-18,33,36H,6-15H2,1-3H3,(H,31,32,37).

What are the key properties of N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide?

N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide has a molecular weight of 577.70 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide is sourced from PubChem (CID 167272304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).