N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

C20H18Cl2FN3O — CID 44662344

IUPACN-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)Nc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C20H17ClFN3O.ClH/c21-15-5-9-17(10-6-15)23-19(26)13-24-12-18(25-11-1-2-20(24)25)14-3-7-16(22)8-4-14;/h3-10,12H,1-2,11,13H2;1H
InChIKeyJORJWRFPIGFJAV-UHFFFAOYSA-N
MW406.29 g/mol
LogP0.82
Rot. Bonds4

About N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 44662344) has the molecular formula C20H18Cl2FN3O and a molecular weight of 406.29 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
PubChem CID44662344
Molecular FormulaC20H18Cl2FN3O
Molecular Weight406.29 g/mol
Exact Mass405.08
IUPAC NameN-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)Nc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C20H17ClFN3O.ClH/c21-15-5-9-17(10-6-15)23-19(26)13-24-12-18(25-11-1-2-20(24)25)14-3-7-16(22)8-4-14;/h3-10,12H,1-2,11,13H2;1H
InChIKeyJORJWRFPIGFJAV-UHFFFAOYSA-N
XLogP0.82
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 44662344) is N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)Nc1ccc(Cl)cc1.[Cl-].
What is the InChIKey of N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The InChIKey is JORJWRFPIGFJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O.ClH/c21-15-5-9-17(10-6-15)23-19(26)13-24-12-18(25-11-1-2-20(24)25)14-3-7-16(22)8-4-14;/h3-10,12H,1-2,11,13H2;1H.
What are the key properties of N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 406.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 44662344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).