3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol

C25H34F4N4O3 — CID 90935223

About 3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol

3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol (PubChem CID 90935223) has the molecular formula C25H34F4N4O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol.

Molecular Properties

• Compound Name: 3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
• PubChem CID: 90935223
• Molecular Formula: C25H34F4N4O3
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.26
• IUPAC Name: 3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
• SMILES: Oc1cc(CNC2CCC2)c(O)n1CCCN1CCN(c2ccccc2OCC(F)(F)C(F)F)CC1
• InChI: InChI=1S/C25H34F4N4O3/c26-24(27)25(28,29)17-36-21-8-2-1-7-20(21)32-13-11-31(12-14-32)9-4-10-33-22(34)15-18(23(33)35)16-30-19-5-3-6-19/h1-2,7-8,15,19,24,30,34-35H,3-6,9-14,16-17H2
• InChIKey: ZJXPGWBUWNMEQC-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 73.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?

The IUPAC name of 3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol (CID 90935223) is 3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol.

What is the SMILES notation for 3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?

The canonical SMILES for 3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol is Oc1cc(CNC2CCC2)c(O)n1CCCN1CCN(c2ccccc2OCC(F)(F)C(F)F)CC1.

What is the InChIKey of 3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?

The InChIKey is ZJXPGWBUWNMEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F4N4O3/c26-24(27)25(28,29)17-36-21-8-2-1-7-20(21)32-13-11-31(12-14-32)9-4-10-33-22(34)15-18(23(33)35)16-30-19-5-3-6-19/h1-2,7-8,15,19,24,30,34-35H,3-6,9-14,16-17H2.

What are the key properties of 3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?

3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol has a molecular weight of 514.56 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(cyclobutylamino)methyl]-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol is sourced from PubChem (CID 90935223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).