N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide

C33H42Cl2N6O4S — CID 166583764

About N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide

N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide (PubChem CID 166583764) has the molecular formula C33H42Cl2N6O4S and a molecular weight of 689.71 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide
• PubChem CID: 166583764
• Molecular Formula: C33H42Cl2N6O4S
• Molecular Weight: 689.71 g/mol
• Exact Mass: 688.24
• IUPAC Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide
• SMILES: CC(CCN1CCN(c2ccc(Oc3cc(CN4CCC(CNC=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1)S(C)(=O)=O
• InChI: InChI=1S/C33H42Cl2N6O4S/c1-24(46(2,43)44)5-8-39-11-13-41(14-12-39)32-4-3-30(21-37-32)45-33-16-26(22-40-9-6-25(7-10-40)20-36-23-42)15-31(38-33)27-17-28(34)19-29(35)18-27/h3-4,15-19,21,23-25H,5-14,20,22H2,1-2H3,(H,36,42)
• InChIKey: OTRZLLMUEFWHAZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide?

The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide (CID 166583764) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide.

What is the SMILES notation for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide?

The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide is CC(CCN1CCN(c2ccc(Oc3cc(CN4CCC(CNC=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1)S(C)(=O)=O.

What is the InChIKey of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide?

The InChIKey is OTRZLLMUEFWHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2N6O4S/c1-24(46(2,43)44)5-8-39-11-13-41(14-12-39)32-4-3-30(21-37-32)45-33-16-26(22-40-9-6-25(7-10-40)20-36-23-42)15-31(38-33)27-17-28(34)19-29(35)18-27/h3-4,15-19,21,23-25H,5-14,20,22H2,1-2H3,(H,36,42).

What are the key properties of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide?

N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide has a molecular weight of 689.71 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide is sourced from PubChem (CID 166583764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).