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

C36H48FN3O4 — CID 135216569

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

propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methyl-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 135216569) has the molecular formula C36H48FN3O4 and a molecular weight of 605.80 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methyl-2-pyridinyl]-2-methyl-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-[5-[2-(4-fluorophenyl)ethoxy]-6-methyl-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 135216569
• Molecular Formula: C36H48FN3O4
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.36
• IUPAC Name: propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methyl-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1nc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)ccc1OCCc1ccc(F)cc1
• InChI: InChI=1S/C36H48FN3O4/c1-23(2)43-34(41)33(44-35(5,6)7)31-25(4)38-22-28(32(31)40-19-17-36(8,9)18-20-40)29-14-15-30(24(3)39-29)42-21-16-26-10-12-27(37)13-11-26/h10-15,22-23,33H,16-21H2,1-9H3/t33-/m0/s1
• InChIKey: FISLEOYOGCCGME-XIFFEERXSA-N
• XLogP: 7.96
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	7.96
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-[5-[2-(4-fluorophenyl)ethoxy]-6-methyl-2-pyridinyl]-2-methyl-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-[5-[2-(4-fluorophenyl)ethoxy]-6-methyl-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 135216569) is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methyl-2-pyridinyl]-2-methyl-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-[5-[2-(4-fluorophenyl)ethoxy]-6-methyl-2-pyridinyl]-2-methyl-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-[5-[2-(4-fluorophenyl)ethoxy]-6-methyl-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)ccc1OCCc1ccc(F)cc1.

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

The InChIKey is FISLEOYOGCCGME-XIFFEERXSA-N. The full InChI is InChI=1S/C36H48FN3O4/c1-23(2)43-34(41)33(44-35(5,6)7)31-25(4)38-22-28(32(31)40-19-17-36(8,9)18-20-40)29-14-15-30(24(3)39-29)42-21-16-26-10-12-27(37)13-11-26/h10-15,22-23,33H,16-21H2,1-9H3/t33-/m0/s1.

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

propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methyl-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 605.80 g/mol, XLogP of 7.96, 10 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-[5-[2-(4-fluorophenyl)ethoxy]-6-methyl-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 135216569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).