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

C20H18F4N3O2+ — CID 123764955

IUPAC[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(F)(F)F)C3=N2)CCC1O
InChIInChI=1S/C20H18F4N3O2/c1-11-9-26(7-6-17(11)28)19(29)15-10-27-16(12-2-4-13(21)5-3-12)8-14(18(27)25-15)20(22,23)24/h2-5,8,10-11,17,28H,6-7,9H2,1H3/q+1
InChIKeyQHVVFKBQNRTTBP-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.61
Rot. Bonds2

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

[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone (PubChem CID 123764955) has the molecular formula C20H18F4N3O2+ and a molecular weight of 408.38 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
PubChem CID123764955
Molecular FormulaC20H18F4N3O2+
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(F)(F)F)C3=N2)CCC1O
InChIInChI=1S/C20H18F4N3O2/c1-11-9-26(7-6-17(11)28)19(29)15-10-27-16(12-2-4-13(21)5-3-12)8-14(18(27)25-15)20(22,23)24/h2-5,8,10-11,17,28H,6-7,9H2,1H3/q+1
InChIKeyQHVVFKBQNRTTBP-UHFFFAOYSA-N
XLogP2.61
TPSA55.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone (CID 123764955) is [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone is CC1CN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(F)(F)F)C3=N2)CCC1O.
What is the InChIKey of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is QHVVFKBQNRTTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N3O2/c1-11-9-26(7-6-17(11)28)19(29)15-10-27-16(12-2-4-13(21)5-3-12)8-14(18(27)25-15)20(22,23)24/h2-5,8,10-11,17,28H,6-7,9H2,1H3/q+1.
What are the key properties of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 408.38 g/mol, XLogP of 2.61, 2 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]-(4-hydroxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 123764955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).