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

C32H42ClN3O4 — CID 142398912

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

2-[5-[5-[2-(3-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 142398912) has the molecular formula C32H42ClN3O4 and a molecular weight of 568.16 g/mol. Its IUPAC name is 2-[5-[5-[2-(3-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[5-[2-(3-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 142398912
• Molecular Formula: C32H42ClN3O4
• Molecular Weight: 568.16 g/mol
• Exact Mass: 567.29
• IUPAC Name: 2-[5-[5-[2-(3-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.Cc1ncc(-c2ccc(OCCc3cccc(Cl)c3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C28H32ClN3O3.C4H10O/c1-19-23(16-26(33)34)27(32-12-10-28(2,3)11-13-32)24(18-30-19)25-8-7-22(17-31-25)35-14-9-20-5-4-6-21(29)15-20;1-4(2,3)5/h4-8,15,17-18H,9-14,16H2,1-3H3,(H,33,34);5H,1-3H3
• InChIKey: JUMUZTQYHYVSQP-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.16
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-[5-[2-(3-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 142398912) is 2-[5-[5-[2-(3-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

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

The canonical SMILES for 2-[5-[5-[2-(3-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1ncc(-c2ccc(OCCc3cccc(Cl)c3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

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

The InChIKey is JUMUZTQYHYVSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3.C4H10O/c1-19-23(16-26(33)34)27(32-12-10-28(2,3)11-13-32)24(18-30-19)25-8-7-22(17-31-25)35-14-9-20-5-4-6-21(29)15-20;1-4(2,3)5/h4-8,15,17-18H,9-14,16H2,1-3H3,(H,33,34);5H,1-3H3.

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

2-[5-[5-[2-(3-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 568.16 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[2-(3-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 142398912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).