propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C37H49FN2O5 — CID 126572241

About propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126572241) has the molecular formula C37H49FN2O5 and a molecular weight of 620.81 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 126572241
• Molecular Formula: C37H49FN2O5
• Molecular Weight: 620.81 g/mol
• Exact Mass: 620.36
• IUPAC Name: propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COCc1ncc([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C37H49FN2O5/c1-25(2)44-35(41)34(45-36(3,4)5)30-23-39-31(24-42-8)32(33(30)40-20-18-37(6,7)19-21-40)27-11-15-29(16-12-27)43-22-17-26-9-13-28(38)14-10-26/h9-16,23,25,34H,17-22,24H2,1-8H3/t34-/m0/s1
• InChIKey: PYMGEBIZXBSLOT-UMSFTDKQSA-N
• XLogP: 8.09
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.81
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126572241) is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COCc1ncc([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is PYMGEBIZXBSLOT-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H49FN2O5/c1-25(2)44-35(41)34(45-36(3,4)5)30-23-39-31(24-42-8)32(33(30)40-20-18-37(6,7)19-21-40)27-11-15-29(16-12-27)43-22-17-26-9-13-28(38)14-10-26/h9-16,23,25,34H,17-22,24H2,1-8H3/t34-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 620.81 g/mol, XLogP of 8.09, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(methoxymethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126572241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).