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

C28H31F2N3O3 — CID 135216709

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

2-[5-[5-[2-(2,6-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (PubChem CID 135216709) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[5-[5-[2-(2,6-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[5-[2-(2,6-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 135216709
• Molecular Formula: C28H31F2N3O3
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.23
• IUPAC Name: 2-[5-[5-[2-(2,6-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCCc3c(F)cccc3F)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C28H31F2N3O3/c1-18-21(15-26(34)35)27(33-12-10-28(2,3)11-13-33)22(17-31-18)25-8-7-19(16-32-25)36-14-9-20-23(29)5-4-6-24(20)30/h4-8,16-17H,9-15H2,1-3H3,(H,34,35)
• InChIKey: GWTNFVPLADIGIS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[5-[5-[2-(2,6-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (CID 135216709) is 2-[5-[5-[2-(2,6-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.

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

The canonical SMILES for 2-[5-[5-[2-(2,6-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is Cc1ncc(-c2ccc(OCCc3c(F)cccc3F)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

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

The InChIKey is GWTNFVPLADIGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c1-18-21(15-26(34)35)27(33-12-10-28(2,3)11-13-33)22(17-31-18)25-8-7-19(16-32-25)36-14-9-20-23(29)5-4-6-24(20)30/h4-8,16-17H,9-15H2,1-3H3,(H,34,35).

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

2-[5-[5-[2-(2,6-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 495.57 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[2-(2,6-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).