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

C35H43N3O4 — CID 118307802

About (2S)-2-[5-[4-[2-(4-cyanophenyl)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-(4-cyanophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307802) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is (2S)-2-[5-[4-[2-(4-cyanophenyl)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-(4-cyanophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118307802
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: (2S)-2-[5-[4-[2-(4-cyanophenyl)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(C#N)cc2)cc1
• InChI: InChI=1S/C35H43N3O4/c1-23-29(27-12-14-28(15-13-27)41-21-16-25-8-10-26(22-36)11-9-25)31(38-19-17-35(6,7)18-20-38)30(24(2)37-23)32(33(39)40)42-34(3,4)5/h8-15,32H,16-21H2,1-7H3,(H,39,40)/t32-/m0/s1
• InChIKey: RRKORSJXXRHGTE-YTTGMZPUSA-N
• XLogP: 7.43
• TPSA: 95.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-[2-(4-cyanophenyl)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-(4-cyanophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307802) is (2S)-2-[5-[4-[2-(4-cyanophenyl)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-(4-cyanophenyl)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-(4-cyanophenyl)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(C#N)cc2)cc1.

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

The InChIKey is RRKORSJXXRHGTE-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-23-29(27-12-14-28(15-13-27)41-21-16-25-8-10-26(22-36)11-9-25)31(38-19-17-35(6,7)18-20-38)30(24(2)37-23)32(33(39)40)42-34(3,4)5/h8-15,32H,16-21H2,1-7H3,(H,39,40)/t32-/m0/s1.

What are the key properties of (2S)-2-[5-[4-[2-(4-cyanophenyl)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-(4-cyanophenyl)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 569.75 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[4-[2-(4-cyanophenyl)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 118307802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).