(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one

C29H37FN2O5 — CID 67332716

About (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one

(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 67332716) has the molecular formula C29H37FN2O5 and a molecular weight of 512.62 g/mol. Its IUPAC name is (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

• Compound Name: (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
• PubChem CID: 67332716
• Molecular Formula: C29H37FN2O5
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.27
• IUPAC Name: (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
• SMILES: CCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3ccccc3F)C[C@H]2C)[C@@H]2OC(C)(C)OC2=O)cc1
• InChI: InChI=1S/C29H37FN2O5/c1-5-35-22-15-13-21(14-16-22)9-8-10-23(26-28(34)37-29(3,4)36-26)27(33)32-18-17-31(19-20(32)2)25-12-7-6-11-24(25)30/h6-7,11-16,20,23,26H,5,8-10,17-19H2,1-4H3/t20-,23-,26+/m1/s1
• InChIKey: BONKEAYOACIDBC-WIOYSNFSSA-N
• XLogP: 4.58
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?

The IUPAC name of (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one (CID 67332716) is (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one.

What is the SMILES notation for (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?

The canonical SMILES for (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one is CCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3ccccc3F)C[C@H]2C)[C@@H]2OC(C)(C)OC2=O)cc1.

What is the InChIKey of (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?

The InChIKey is BONKEAYOACIDBC-WIOYSNFSSA-N. The full InChI is InChI=1S/C29H37FN2O5/c1-5-35-22-15-13-21(14-16-22)9-8-10-23(26-28(34)37-29(3,4)36-26)27(33)32-18-17-31(19-20(32)2)25-12-7-6-11-24(25)30/h6-7,11-16,20,23,26H,5,8-10,17-19H2,1-4H3/t20-,23-,26+/m1/s1.

What are the key properties of (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?

(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 512.62 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 67332716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).