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

C34H41F3N2O4 — CID 135206629

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

2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-(2-methylbutan-2-yloxy)acetic acid (PubChem CID 135206629) has the molecular formula C34H41F3N2O4 and a molecular weight of 598.71 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]-2-(2-methylbutan-2-yloxy)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]-2-(2-methylbutan-2-yloxy)acetic acid
• PubChem CID: 135206629
• Molecular Formula: C34H41F3N2O4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.30
• IUPAC Name: 2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-(2-methylbutan-2-yloxy)acetic acid
• SMILES: CCC(C)(C)OC(C(=O)O)c1c(C)ncc(-c2ccc(OCCc3ccc(F)cc3)c(F)c2F)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C34H41F3N2O4/c1-7-34(5,6)43-31(32(40)41)27-21(2)38-20-25(30(27)39-17-15-33(3,4)16-18-39)24-12-13-26(29(37)28(24)36)42-19-14-22-8-10-23(35)11-9-22/h8-13,20,31H,7,14-19H2,1-6H3,(H,40,41)
• InChIKey: CTGSZPPFYANBLO-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-2-(2-methylbutan-2-yloxy)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]-2-(2-methylbutan-2-yloxy)acetic acid (CID 135206629) is 2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-(2-methylbutan-2-yloxy)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]-2-(2-methylbutan-2-yloxy)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]-2-(2-methylbutan-2-yloxy)acetic acid is CCC(C)(C)OC(C(=O)O)c1c(C)ncc(-c2ccc(OCCc3ccc(F)cc3)c(F)c2F)c1N1CCC(C)(C)CC1.

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]-2-(2-methylbutan-2-yloxy)acetic acid?

The InChIKey is CTGSZPPFYANBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N2O4/c1-7-34(5,6)43-31(32(40)41)27-21(2)38-20-25(30(27)39-17-15-33(3,4)16-18-39)24-12-13-26(29(37)28(24)36)42-19-14-22-8-10-23(35)11-9-22/h8-13,20,31H,7,14-19H2,1-6H3,(H,40,41).

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]-2-(2-methylbutan-2-yloxy)acetic acid?

2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-(2-methylbutan-2-yloxy)acetic acid has a molecular weight of 598.71 g/mol, XLogP of 8.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-(2-methylbutan-2-yloxy)acetic acid is sourced from PubChem (CID 135206629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).