(3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride

C19H25ClF3N3O2 — CID 120996706

IUPAC(3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C19H24F3N3O2.ClH/c1-2-11-27-17-4-3-14(19(20,21)22)12-16(17)18(26)25-8-5-15(13-25)24-9-6-23-7-10-24;/h2-4,12,15,23H,1,5-11,13H2;1H
InChIKeyQDYFZNQVFGDJMV-UHFFFAOYSA-N
MW419.88 g/mol
LogP2.81
Rot. Bonds5

About (3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride

(3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 120996706) has the molecular formula C19H25ClF3N3O2 and a molecular weight of 419.88 g/mol. Its IUPAC name is (3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID120996706
Molecular FormulaC19H25ClF3N3O2
Molecular Weight419.88 g/mol
Exact Mass419.16
IUPAC Name(3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C19H24F3N3O2.ClH/c1-2-11-27-17-4-3-14(19(20,21)22)12-16(17)18(26)25-8-5-15(13-25)24-9-6-23-7-10-24;/h2-4,12,15,23H,1,5-11,13H2;1H
InChIKeyQDYFZNQVFGDJMV-UHFFFAOYSA-N
XLogP2.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of (3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 120996706) is (3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for (3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for (3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride is C=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC(N2CCNCC2)C1.Cl.
What is the InChIKey of (3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is QDYFZNQVFGDJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2.ClH/c1-2-11-27-17-4-3-14(19(20,21)22)12-16(17)18(26)25-8-5-15(13-25)24-9-6-23-7-10-24;/h2-4,12,15,23H,1,5-11,13H2;1H.
What are the key properties of (3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
(3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 419.88 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120996706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).