1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol

C17H24F3N3O2 — CID 91270478

IUPAC1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
SMILESC#CCN1CCN(CCCn2c(O)cc(CCC(F)(F)F)c2O)CC1
InChIInChI=1S/C17H24F3N3O2/c1-2-6-21-9-11-22(12-10-21)7-3-8-23-15(24)13-14(16(23)25)4-5-17(18,19)20/h1,13,24-25H,3-12H2
InChIKeyRYEPPPHHHXJMFA-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.04
Rot. Bonds7

About 1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol

1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol (PubChem CID 91270478) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
PubChem CID91270478
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
SMILESC#CCN1CCN(CCCn2c(O)cc(CCC(F)(F)F)c2O)CC1
InChIInChI=1S/C17H24F3N3O2/c1-2-6-21-9-11-22(12-10-21)7-3-8-23-15(24)13-14(16(23)25)4-5-17(18,19)20/h1,13,24-25H,3-12H2
InChIKeyRYEPPPHHHXJMFA-UHFFFAOYSA-N
XLogP2.04
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol?
The IUPAC name of 1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol (CID 91270478) is 1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol?
The canonical SMILES for 1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol is C#CCN1CCN(CCCn2c(O)cc(CCC(F)(F)F)c2O)CC1.
What is the InChIKey of 1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol?
The InChIKey is RYEPPPHHHXJMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-2-6-21-9-11-22(12-10-21)7-3-8-23-15(24)13-14(16(23)25)4-5-17(18,19)20/h1,13,24-25H,3-12H2.
What are the key properties of 1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol?
1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol has a molecular weight of 359.39 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol is sourced from PubChem (CID 91270478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).