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

C22H20F4N5O+ — CID 123582238

IUPAC[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone
SMILES[H]/N=C/C/C(=N\[H])C1CCCCN1C(=O)C1=C[N+]2=C(c3ccc(F)cc3)C=C(C(F)(F)F)C2=N1
InChIInChI=1S/C22H20F4N5O/c23-14-6-4-13(5-7-14)19-11-15(22(24,25)26)20-29-17(12-31(19)20)21(32)30-10-2-1-3-18(30)16(28)8-9-27/h4-7,9,11-12,18,27-28H,1-3,8,10H2/q+1/b27-9+,28-16+
InChIKeyRJIBCHUDMAXOQP-YDSNSQIWSA-N
MW446.43 g/mol
LogP3.82
Rot. Bonds5

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

[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone (PubChem CID 123582238) has the molecular formula C22H20F4N5O+ and a molecular weight of 446.43 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone
PubChem CID123582238
Molecular FormulaC22H20F4N5O+
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone
SMILES[H]/N=C/C/C(=N\[H])C1CCCCN1C(=O)C1=C[N+]2=C(c3ccc(F)cc3)C=C(C(F)(F)F)C2=N1
InChIInChI=1S/C22H20F4N5O/c23-14-6-4-13(5-7-14)19-11-15(22(24,25)26)20-29-17(12-31(19)20)21(32)30-10-2-1-3-18(30)16(28)8-9-27/h4-7,9,11-12,18,27-28H,1-3,8,10H2/q+1/b27-9+,28-16+
InChIKeyRJIBCHUDMAXOQP-YDSNSQIWSA-N
XLogP3.82
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone (CID 123582238) is [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone is [H]/N=C/C/C(=N\[H])C1CCCCN1C(=O)C1=C[N+]2=C(c3ccc(F)cc3)C=C(C(F)(F)F)C2=N1.
What is the InChIKey of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone?
The InChIKey is RJIBCHUDMAXOQP-YDSNSQIWSA-N. The full InChI is InChI=1S/C22H20F4N5O/c23-14-6-4-13(5-7-14)19-11-15(22(24,25)26)20-29-17(12-31(19)20)21(32)30-10-2-1-3-18(30)16(28)8-9-27/h4-7,9,11-12,18,27-28H,1-3,8,10H2/q+1/b27-9+,28-16+.
What are the key properties of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone?
[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-yl]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone has a molecular weight of 446.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]-[2-(3-iminopropanimidoyl)piperidin-1-yl]methanone is sourced from PubChem (CID 123582238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).