N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide

C48H44Cl2N6O5 — CID 166802910

About N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide

N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide (PubChem CID 166802910) has the molecular formula C48H44Cl2N6O5 and a molecular weight of 855.82 g/mol. Its IUPAC name is N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide
• PubChem CID: 166802910
• Molecular Formula: C48H44Cl2N6O5
• Molecular Weight: 855.82 g/mol
• Exact Mass: 854.28
• IUPAC Name: N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide
• SMILES: CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(C)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C48H44Cl2N6O5/c1-30-13-43(49)47(17-45(30)58-26-36-14-34(19-51)21-54-23-36)60-28-38-7-5-9-41(31(38)2)42-10-6-8-39(32(42)3)29-61-48-18-46(59-27-37-15-35(20-52)22-55-24-37)40(16-44(48)50)25-53-11-12-56-33(4)57/h5-10,13-18,21-24,53H,11-12,25-29H2,1-4H3,(H,56,57)
• InChIKey: QELAYUYEGABEHU-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 151.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.82
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide?

The IUPAC name of N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide (CID 166802910) is N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide?

The canonical SMILES for N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(C)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1.

What is the InChIKey of N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide?

The InChIKey is QELAYUYEGABEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44Cl2N6O5/c1-30-13-43(49)47(17-45(30)58-26-36-14-34(19-51)21-54-23-36)60-28-38-7-5-9-41(31(38)2)42-10-6-8-39(32(42)3)29-61-48-18-46(59-27-37-15-35(20-52)22-55-24-37)40(16-44(48)50)25-53-11-12-56-33(4)57/h5-10,13-18,21-24,53H,11-12,25-29H2,1-4H3,(H,56,57).

What are the key properties of N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide?

N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide has a molecular weight of 855.82 g/mol, XLogP of 9.66, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 166802910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).