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

C33H40F2N2O4 — CID 135206177

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(2-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206177) has the molecular formula C33H40F2N2O4 and a molecular weight of 566.69 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(2-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(2-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206177
• Molecular Formula: C33H40F2N2O4
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.30
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(2-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCCc3ccccc3F)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H40F2N2O4/c1-21-28(30(31(38)39)41-32(2,3)4)29(37-16-14-33(5,6)15-17-37)24(20-36-21)23-11-12-27(26(35)19-23)40-18-13-22-9-7-8-10-25(22)34/h7-12,19-20,30H,13-18H2,1-6H3,(H,38,39)/t30-/m0/s1
• InChIKey: KXORDAYEYPGMDO-PMERELPUSA-N
• XLogP: 7.52
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(2-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206177) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(2-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(2-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCCc3ccccc3F)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is KXORDAYEYPGMDO-PMERELPUSA-N. The full InChI is InChI=1S/C33H40F2N2O4/c1-21-28(30(31(38)39)41-32(2,3)4)29(37-16-14-33(5,6)15-17-37)24(20-36-21)23-11-12-27(26(35)19-23)40-18-13-22-9-7-8-10-25(22)34/h7-12,19-20,30H,13-18H2,1-6H3,(H,38,39)/t30-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(2-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 566.69 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(2-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).