2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H40ClN3O4 — CID 146373491

About 2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146373491) has the molecular formula C32H40ClN3O4 and a molecular weight of 566.14 g/mol. Its IUPAC name is 2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146373491
• Molecular Formula: C32H40ClN3O4
• Molecular Weight: 566.14 g/mol
• Exact Mass: 565.27
• IUPAC Name: 2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCCc3ccccc3Cl)cn2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H40ClN3O4/c1-21-27(29(30(37)38)40-31(2,3)4)28(36-16-14-32(5,6)15-17-36)24(20-34-21)26-12-11-23(19-35-26)39-18-13-22-9-7-8-10-25(22)33/h7-12,19-20,29H,13-18H2,1-6H3,(H,37,38)
• InChIKey: URRFRPZGLZCNLQ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.14
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146373491) is 2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCCc3ccccc3Cl)cn2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is URRFRPZGLZCNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O4/c1-21-27(29(30(37)38)40-31(2,3)4)28(36-16-14-32(5,6)15-17-36)24(20-34-21)26-12-11-23(19-35-26)39-18-13-22-9-7-8-10-25(22)33/h7-12,19-20,29H,13-18H2,1-6H3,(H,37,38).

What are the key properties of 2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 566.14 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146373491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).