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

C31H37ClN2O3 — CID 146000923

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

(2S)-2-[5-[3-(3-chlorophenyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146000923) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is (2S)-2-[5-[3-(3-chlorophenyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[3-(3-chlorophenyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146000923
• Molecular Formula: C31H37ClN2O3
• Molecular Weight: 521.10 g/mol
• Exact Mass: 520.25
• IUPAC Name: (2S)-2-[5-[3-(3-chlorophenyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2cccc(-c3cccc(Cl)c3)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H37ClN2O3/c1-20-26(28(29(35)36)37-30(2,3)4)27(34-15-13-31(5,6)14-16-34)25(19-33-20)23-11-7-9-21(17-23)22-10-8-12-24(32)18-22/h7-12,17-19,28H,13-16H2,1-6H3,(H,35,36)/t28-/m0/s1
• InChIKey: FGHHIVFWKMWREH-NDEPHWFRSA-N
• XLogP: 7.94
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.10
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[5-[3-(3-chlorophenyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146000923) is (2S)-2-[5-[3-(3-chlorophenyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[5-[3-(3-chlorophenyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2cccc(-c3cccc(Cl)c3)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is FGHHIVFWKMWREH-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H37ClN2O3/c1-20-26(28(29(35)36)37-30(2,3)4)27(34-15-13-31(5,6)14-16-34)25(19-33-20)23-11-7-9-21(17-23)22-10-8-12-24(32)18-22/h7-12,17-19,28H,13-16H2,1-6H3,(H,35,36)/t28-/m0/s1.

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

(2S)-2-[5-[3-(3-chlorophenyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 521.10 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[3-(3-chlorophenyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146000923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).