2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid

C36H38ClFN2O4 — CID 145258102

About 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid

2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 145258102) has the molecular formula C36H38ClFN2O4 and a molecular weight of 617.16 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 145258102
• Molecular Formula: C36H38ClFN2O4
• Molecular Weight: 617.16 g/mol
• Exact Mass: 616.25
• IUPAC Name: 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1nc(COc2ccc(Cl)cc2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C36H38ClFN2O4/c1-24-31(22-33(41)42)35(40-19-17-36(2,3)18-20-40)34(32(39-24)23-44-30-14-8-27(37)9-15-30)26-6-12-29(13-7-26)43-21-16-25-4-10-28(38)11-5-25/h4-15H,16-23H2,1-3H3,(H,41,42)
• InChIKey: XAKKPNJXDQAOLJ-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.16
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid (CID 145258102) is 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid is Cc1nc(COc2ccc(Cl)cc2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid?

The InChIKey is XAKKPNJXDQAOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN2O4/c1-24-31(22-33(41)42)35(40-19-17-36(2,3)18-20-40)34(32(39-24)23-44-30-14-8-27(37)9-15-30)26-6-12-29(13-7-26)43-21-16-25-4-10-28(38)11-5-25/h4-15H,16-23H2,1-3H3,(H,41,42).

What are the key properties of 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid?

2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 617.16 g/mol, XLogP of 8.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 145258102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).