1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid

C57H56Cl2N6O7 — CID 134295026

About 1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid

1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 134295026) has the molecular formula C57H56Cl2N6O7 and a molecular weight of 1008.02 g/mol. Its IUPAC name is 1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
• PubChem CID: 134295026
• Molecular Formula: C57H56Cl2N6O7
• Molecular Weight: 1008.02 g/mol
• Exact Mass: 1006.36
• IUPAC Name: 1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
• SMILES: C=C(O)C1CCCN(Cc2cc(Cl)c(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN6CCCC(C(=O)O)C6)cc5Cl)c4C)c3C)cc2OCc2cncc(C#N)c2)C1
• InChI: InChI=1S/C57H56Cl2N6O7/c1-36-45(34-71-55-20-53(69-32-41-16-39(22-60)24-62-26-41)47(18-51(55)58)30-64-14-6-10-43(28-64)38(3)66)8-4-12-49(36)50-13-5-9-46(37(50)2)35-72-56-21-54(70-33-42-17-40(23-61)25-63-27-42)48(19-52(56)59)31-65-15-7-11-44(29-65)57(67)68/h4-5,8-9,12-13,16-21,24-27,43-44,66H,3,6-7,10-11,14-15,28-35H2,1-2H3,(H,67,68)
• InChIKey: NYZTTWMIPXDYEF-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 174.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.02
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid (CID 134295026) is 1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid is C=C(O)C1CCCN(Cc2cc(Cl)c(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN6CCCC(C(=O)O)C6)cc5Cl)c4C)c3C)cc2OCc2cncc(C#N)c2)C1.

What is the InChIKey of 1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid?

The InChIKey is NYZTTWMIPXDYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56Cl2N6O7/c1-36-45(34-71-55-20-53(69-32-41-16-39(22-60)24-62-26-41)47(18-51(55)58)30-64-14-6-10-43(28-64)38(3)66)8-4-12-49(36)50-13-5-9-46(37(50)2)35-72-56-21-54(70-33-42-17-40(23-61)25-63-27-42)48(19-52(56)59)31-65-15-7-11-44(29-65)57(67)68/h4-5,8-9,12-13,16-21,24-27,43-44,66H,3,6-7,10-11,14-15,28-35H2,1-2H3,(H,67,68).

What are the key properties of 1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid?

1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 1008.02 g/mol, XLogP of 11.71, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 134295026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).