(2S)-2-[5-[4-[2-(2,4-difluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H42F2N2O4 — CID 118307768

About (2S)-2-[5-[4-[2-(2,4-difluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-[4-[2-(2,4-difluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307768) has the molecular formula C34H42F2N2O4 and a molecular weight of 580.72 g/mol. Its IUPAC name is (2S)-2-[5-[4-[2-(2,4-difluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[4-[2-(2,4-difluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118307768
• Molecular Formula: C34H42F2N2O4
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.31
• IUPAC Name: (2S)-2-[5-[4-[2-(2,4-difluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2F)cc1
• InChI: InChI=1S/C34H42F2N2O4/c1-21-28(24-9-12-26(13-10-24)41-19-14-23-8-11-25(35)20-27(23)36)30(38-17-15-34(6,7)16-18-38)29(22(2)37-21)31(32(39)40)42-33(3,4)5/h8-13,20,31H,14-19H2,1-7H3,(H,39,40)/t31-/m0/s1
• InChIKey: CGWZIZCMIUURHQ-HKBQPEDESA-N
• XLogP: 7.83
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[5-[4-[2-(2,4-difluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307768) is (2S)-2-[5-[4-[2-(2,4-difluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[5-[4-[2-(2,4-difluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2F)cc1.

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

The InChIKey is CGWZIZCMIUURHQ-HKBQPEDESA-N. The full InChI is InChI=1S/C34H42F2N2O4/c1-21-28(24-9-12-26(13-10-24)41-19-14-23-8-11-25(35)20-27(23)36)30(38-17-15-34(6,7)16-18-38)29(22(2)37-21)31(32(39)40)42-33(3,4)5/h8-13,20,31H,14-19H2,1-7H3,(H,39,40)/t31-/m0/s1.

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

(2S)-2-[5-[4-[2-(2,4-difluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 580.72 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[4-[2-(2,4-difluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).