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

C38H39ClN4O5 — CID 129020977

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

1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(dimethylcarbamoyl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129020977) has the molecular formula C38H39ClN4O5 and a molecular weight of 667.21 g/mol. Its IUPAC name is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(dimethylcarbamoyl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(dimethylcarbamoyl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 129020977
• Molecular Formula: C38H39ClN4O5
• Molecular Weight: 667.21 g/mol
• Exact Mass: 666.26
• IUPAC Name: 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(dimethylcarbamoyl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1cccc(C(=O)N(C)C)c1C
• InChI: InChI=1S/C38H39ClN4O5/c1-24-28(9-7-10-30(24)31-11-8-12-32(25(31)2)37(44)42(3)4)23-48-36-17-35(47-22-27-15-26(18-40)19-41-20-27)29(16-33(36)39)21-43-14-6-5-13-34(43)38(45)46/h7-12,15-17,19-20,34H,5-6,13-14,21-23H2,1-4H3,(H,45,46)
• InChIKey: ZLMPPAYSPUWFAH-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 115.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.21
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(dimethylcarbamoyl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 129020977) is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(dimethylcarbamoyl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

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

The canonical SMILES for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(dimethylcarbamoyl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1cccc(C(=O)N(C)C)c1C.

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

The InChIKey is ZLMPPAYSPUWFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClN4O5/c1-24-28(9-7-10-30(24)31-11-8-12-32(25(31)2)37(44)42(3)4)23-48-36-17-35(47-22-27-15-26(18-40)19-41-20-27)29(16-33(36)39)21-43-14-6-5-13-34(43)38(45)46/h7-12,15-17,19-20,34H,5-6,13-14,21-23H2,1-4H3,(H,45,46).

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

1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(dimethylcarbamoyl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 667.21 g/mol, XLogP of 7.19, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(dimethylcarbamoyl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129020977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).