2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide

C31H33FN4O5 — CID 10507089

About 2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide

2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 10507089) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 10507089
• Molecular Formula: C31H33FN4O5
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.24
• IUPAC Name: 2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
• InChI: InChI=1S/C31H33FN4O5/c1-20(2)41-28-9-4-3-8-27(28)35-14-12-34(13-15-35)19-24(37)18-33-29(38)21-10-11-25-26(16-21)31(40)36(30(25)39)23-7-5-6-22(32)17-23/h3-11,16-17,20,24,37H,12-15,18-19H2,1-2H3,(H,33,38)/t24-/m0/s1
• InChIKey: YCKRBYBOMGAOET-DEOSSOPVSA-N
• XLogP: 3.33
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of 2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide (CID 10507089) is 2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for 2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for 2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide is CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1.

What is the InChIKey of 2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is YCKRBYBOMGAOET-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-20(2)41-28-9-4-3-8-27(28)35-14-12-34(13-15-35)19-24(37)18-33-29(38)21-10-11-25-26(16-21)31(40)36(30(25)39)23-7-5-6-22(32)17-23/h3-11,16-17,20,24,37H,12-15,18-19H2,1-2H3,(H,33,38)/t24-/m0/s1.

What are the key properties of 2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?

2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 10507089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).