[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone

C22H22F4N3O2+ — CID 123291021

IUPAC[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
SMILESCC(C)(O)C1CCCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(F)(F)F)C3=N2)C1
InChIInChI=1S/C22H22F4N3O2/c1-21(2,31)14-4-3-9-28(11-14)20(30)17-12-29-18(13-5-7-15(23)8-6-13)10-16(19(29)27-17)22(24,25)26/h5-8,10,12,14,31H,3-4,9,11H2,1-2H3/q+1
InChIKeyPRHMZSKKUOLWFM-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.39
Rot. Bonds3

About [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone

[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone (PubChem CID 123291021) has the molecular formula C22H22F4N3O2+ and a molecular weight of 436.43 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
PubChem CID123291021
Molecular FormulaC22H22F4N3O2+
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
SMILESCC(C)(O)C1CCCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(F)(F)F)C3=N2)C1
InChIInChI=1S/C22H22F4N3O2/c1-21(2,31)14-4-3-9-28(11-14)20(30)17-12-29-18(13-5-7-15(23)8-6-13)10-16(19(29)27-17)22(24,25)26/h5-8,10,12,14,31H,3-4,9,11H2,1-2H3/q+1
InChIKeyPRHMZSKKUOLWFM-UHFFFAOYSA-N
XLogP3.39
TPSA55.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone (CID 123291021) is [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone is CC(C)(O)C1CCCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(F)(F)F)C3=N2)C1.
What is the InChIKey of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
The InChIKey is PRHMZSKKUOLWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N3O2/c1-21(2,31)14-4-3-9-28(11-14)20(30)17-12-29-18(13-5-7-15(23)8-6-13)10-16(19(29)27-17)22(24,25)26/h5-8,10,12,14,31H,3-4,9,11H2,1-2H3/q+1.
What are the key properties of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone has a molecular weight of 436.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 123291021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).