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

C34H44N2O4 — CID 135206499

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(3-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206499) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(3-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(3-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206499
• Molecular Formula: C34H44N2O4
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.33
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(3-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cccc(CCOc2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)c1
• InChI: InChI=1S/C34H44N2O4/c1-23-9-8-10-25(21-23)15-20-39-27-13-11-26(12-14-27)28-22-35-24(2)29(31(32(37)38)40-33(3,4)5)30(28)36-18-16-34(6,7)17-19-36/h8-14,21-22,31H,15-20H2,1-7H3,(H,37,38)/t31-/m0/s1
• InChIKey: IUCAPZFWHCTQFK-HKBQPEDESA-N
• XLogP: 7.55
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	7.55
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)-2-methyl-5-[4-[2-(3-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(3-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206499) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(3-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(3-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cccc(CCOc2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)c1.

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

The InChIKey is IUCAPZFWHCTQFK-HKBQPEDESA-N. The full InChI is InChI=1S/C34H44N2O4/c1-23-9-8-10-25(21-23)15-20-39-27-13-11-26(12-14-27)28-22-35-24(2)29(31(32(37)38)40-33(3,4)5)30(28)36-18-16-34(6,7)17-19-36/h8-14,21-22,31H,15-20H2,1-7H3,(H,37,38)/t31-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(3-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 544.74 g/mol, XLogP of 7.55, 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)-2-methyl-5-[4-[2-(3-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).