propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C36H48ClFN4O4 — CID 146282153

About propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 146282153) has the molecular formula C36H48ClFN4O4 and a molecular weight of 655.25 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 146282153
• Molecular Formula: C36H48ClFN4O4
• Molecular Weight: 655.25 g/mol
• Exact Mass: 654.33
• IUPAC Name: propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1ncc(-c2ccc(N(C)CCOc3ccc(F)cc3Cl)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C36H48ClFN4O4/c1-23(2)45-34(43)33(46-35(4,5)6)31-24(3)39-22-27(32(31)42-16-14-36(7,8)15-17-42)29-12-11-26(21-40-29)41(9)18-19-44-30-13-10-25(38)20-28(30)37/h10-13,20-23,33H,14-19H2,1-9H3/t33-/m0/s1
• InChIKey: XEGIXYJTLWISLX-XIFFEERXSA-N
• XLogP: 8.19
• TPSA: 77.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.25
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 146282153) is propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1ncc(-c2ccc(N(C)CCOc3ccc(F)cc3Cl)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is XEGIXYJTLWISLX-XIFFEERXSA-N. The full InChI is InChI=1S/C36H48ClFN4O4/c1-23(2)45-34(43)33(46-35(4,5)6)31-24(3)39-22-27(32(31)42-16-14-36(7,8)15-17-42)29-12-11-26(21-40-29)41(9)18-19-44-30-13-10-25(38)20-28(30)37/h10-13,20-23,33H,14-19H2,1-9H3/t33-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 655.25 g/mol, XLogP of 8.19, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 146282153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).