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

C35H45FN2O4 — CID 118307828

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluoro-3-methylphenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307828) has the molecular formula C35H45FN2O4 and a molecular weight of 576.75 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluoro-3-methylphenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluoro-3-methylphenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118307828
• Molecular Formula: C35H45FN2O4
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.34
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluoro-3-methylphenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(CCOc2ccc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)ccc1F
• InChI: InChI=1S/C35H45FN2O4/c1-22-21-25(9-14-28(22)36)15-20-41-27-12-10-26(11-13-27)29-23(2)37-24(3)30(32(33(39)40)42-34(4,5)6)31(29)38-18-16-35(7,8)17-19-38/h9-14,21,32H,15-20H2,1-8H3,(H,39,40)/t32-/m0/s1
• InChIKey: SCFOBWTUZWPGJY-YTTGMZPUSA-N
• XLogP: 8.00
• 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	576.75
LogP ≤ 5	8.00
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)-5-[4-[2-(4-fluoro-3-methylphenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluoro-3-methylphenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307828) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluoro-3-methylphenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-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-fluoro-3-methylphenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluoro-3-methylphenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(CCOc2ccc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)ccc1F.

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

The InChIKey is SCFOBWTUZWPGJY-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H45FN2O4/c1-22-21-25(9-14-28(22)36)15-20-41-27-12-10-26(11-13-27)29-23(2)37-24(3)30(32(33(39)40)42-34(4,5)6)31(29)38-18-16-35(7,8)17-19-38/h9-14,21,32H,15-20H2,1-8H3,(H,39,40)/t32-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluoro-3-methylphenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 576.75 g/mol, XLogP of 8.00, 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)-5-[4-[2-(4-fluoro-3-methylphenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).