1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile

C53H55Cl2N5O7 — CID 142298751

About 1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile

1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile (PubChem CID 142298751) has the molecular formula C53H55Cl2N5O7 and a molecular weight of 944.96 g/mol. Its IUPAC name is 1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile
• PubChem CID: 142298751
• Molecular Formula: C53H55Cl2N5O7
• Molecular Weight: 944.96 g/mol
• Exact Mass: 943.35
• IUPAC Name: 1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile
• SMILES: CC.COCc1cncc(C#N)c1.Cc1c(COc2ccc(CO)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC(C(=O)O)C3)cc2Cl)c1C
• InChI: InChI=1S/C43H41Cl2N3O6.C8H8N2O.C2H6/c1-27-33(25-53-40-12-11-29(23-49)15-38(40)44)6-3-9-36(27)37-10-4-7-34(28(37)2)26-54-42-17-41(52-24-31-14-30(18-46)19-47-20-31)35(16-39(42)45)22-48-13-5-8-32(21-48)43(50)51;1-11-6-8-2-7(3-9)4-10-5-8;1-2/h3-4,6-7,9-12,14-17,19-20,32,49H,5,8,13,21-26H2,1-2H3,(H,50,51);2,4-5H,6H2,1H3;1-2H3
• InChIKey: JNSACEBYLWIHQV-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 171.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.96
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile (CID 142298751) is 1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile is CC.COCc1cncc(C#N)c1.Cc1c(COc2ccc(CO)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC(C(=O)O)C3)cc2Cl)c1C.

What is the InChIKey of 1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile?

The InChIKey is JNSACEBYLWIHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41Cl2N3O6.C8H8N2O.C2H6/c1-27-33(25-53-40-12-11-29(23-49)15-38(40)44)6-3-9-36(27)37-10-4-7-34(28(37)2)26-54-42-17-41(52-24-31-14-30(18-46)19-47-20-31)35(16-39(42)45)22-48-13-5-8-32(21-48)43(50)51;1-11-6-8-2-7(3-9)4-10-5-8;1-2/h3-4,6-7,9-12,14-17,19-20,32,49H,5,8,13,21-26H2,1-2H3,(H,50,51);2,4-5H,6H2,1H3;1-2H3.

What are the key properties of 1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile?

1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile has a molecular weight of 944.96 g/mol, XLogP of 11.20, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 142298751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).