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

C29H31F3N2O3 — CID 135216178

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

2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (PubChem CID 135216178) has the molecular formula C29H31F3N2O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 135216178
• Molecular Formula: C29H31F3N2O3
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.23
• IUPAC Name: 2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCCc3ccc(F)cc3)c(F)c2F)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C29H31F3N2O3/c1-18-22(16-25(35)36)28(34-13-11-29(2,3)12-14-34)23(17-33-18)21-8-9-24(27(32)26(21)31)37-15-10-19-4-6-20(30)7-5-19/h4-9,17H,10-16H2,1-3H3,(H,35,36)
• InChIKey: AQEQNDXCUPBIEC-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (CID 135216178) is 2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.

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

The canonical SMILES for 2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is Cc1ncc(-c2ccc(OCCc3ccc(F)cc3)c(F)c2F)c(N2CCC(C)(C)CC2)c1CC(=O)O.

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

The InChIKey is AQEQNDXCUPBIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O3/c1-18-22(16-25(35)36)28(34-13-11-29(2,3)12-14-34)23(17-33-18)21-8-9-24(27(32)26(21)31)37-15-10-19-4-6-20(30)7-5-19/h4-9,17H,10-16H2,1-3H3,(H,35,36).

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

2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 512.57 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).