N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide

C29H31F5N4O5S — CID 87313743

About N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide

N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide (PubChem CID 87313743) has the molecular formula C29H31F5N4O5S and a molecular weight of 642.65 g/mol. Its IUPAC name is N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide.

Molecular Properties

• Compound Name: N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
• PubChem CID: 87313743
• Molecular Formula: C29H31F5N4O5S
• Molecular Weight: 642.65 g/mol
• Exact Mass: 642.19
• IUPAC Name: N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CC4CCNCC4)c3)c2)cc(C(F)(F)C(F)(F)F)cc1NS(C)(=O)=O
• InChI: InChI=1S/C29H31F5N4O5S/c1-17-4-5-19(13-25(17)43-22-8-11-36-21(16-22)12-18-6-9-35-10-7-18)27(39)37-23-14-20(28(30,31)29(32,33)34)15-24(26(23)42-2)38-44(3,40)41/h4-5,8,11,13-16,18,35,38H,6-7,9-10,12H2,1-3H3,(H,37,39)
• InChIKey: DOFVQCOFPCNJAO-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?

The IUPAC name of N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide (CID 87313743) is N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide.

What is the SMILES notation for N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?

The canonical SMILES for N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide is COc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CC4CCNCC4)c3)c2)cc(C(F)(F)C(F)(F)F)cc1NS(C)(=O)=O.

What is the InChIKey of N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?

The InChIKey is DOFVQCOFPCNJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N4O5S/c1-17-4-5-19(13-25(17)43-22-8-11-36-21(16-22)12-18-6-9-35-10-7-18)27(39)37-23-14-20(28(30,31)29(32,33)34)15-24(26(23)42-2)38-44(3,40)41/h4-5,8,11,13-16,18,35,38H,6-7,9-10,12H2,1-3H3,(H,37,39).

What are the key properties of N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?

N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide has a molecular weight of 642.65 g/mol, XLogP of 6.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide is sourced from PubChem (CID 87313743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).