(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H41FN2O5 — CID 135206904

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206904) has the molecular formula C33H41FN2O5 and a molecular weight of 564.70 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206904
• Molecular Formula: C33H41FN2O5
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.30
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1[nH]c(=O)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C33H41FN2O5/c1-21-26(23-9-13-25(14-10-23)40-20-15-22-7-11-24(34)12-8-22)28(36-18-16-33(5,6)17-19-36)27(30(37)35-21)29(31(38)39)41-32(2,3)4/h7-14,29H,15-20H2,1-6H3,(H,35,37)(H,38,39)/t29-/m0/s1
• InChIKey: AYFUSKMHBOCFHP-LJAQVGFWSA-N
• XLogP: 6.68
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206904) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1[nH]c(=O)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is AYFUSKMHBOCFHP-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H41FN2O5/c1-21-26(23-9-13-25(14-10-23)40-20-15-22-7-11-24(34)12-8-22)28(36-18-16-33(5,6)17-19-36)27(30(37)35-21)29(31(38)39)41-32(2,3)4/h7-14,29H,15-20H2,1-6H3,(H,35,37)(H,38,39)/t29-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 564.70 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 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-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-2-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).