[2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone

C25H28ClF3N5O+ — CID 123399147

About [2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone (PubChem CID 123399147) has the molecular formula C25H28ClF3N5O+ and a molecular weight of 506.98 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone
• PubChem CID: 123399147
• Molecular Formula: C25H28ClF3N5O+
• Molecular Weight: 506.98 g/mol
• Exact Mass: 506.19
• IUPAC Name: [2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone
• SMILES: CCCC(C(C)C)[n+]1cn(-c2cnccn2)c2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
• InChI: InChI=1S/C25H28ClF3N5O/c1-4-6-19(16(2)3)33-15-34(22-13-30-10-11-31-22)21-14-32(12-9-20(21)33)24(35)17-7-5-8-18(23(17)26)25(27,28)29/h5,7-8,10-11,13,15-16,19H,4,6,9,12,14H2,1-3H3/q+1
• InChIKey: VMTBFPPYUCELBU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 54.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.98
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone?

The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone (CID 123399147) is [2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone.

What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone?

The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone is CCCC(C(C)C)[n+]1cn(-c2cnccn2)c2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2.

What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone?

The InChIKey is VMTBFPPYUCELBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N5O/c1-4-6-19(16(2)3)33-15-34(22-13-30-10-11-31-22)21-14-32(12-9-20(21)33)24(35)17-7-5-8-18(23(17)26)25(27,28)29/h5,7-8,10-11,13,15-16,19H,4,6,9,12,14H2,1-3H3/q+1.

What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone?

[2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone has a molecular weight of 506.98 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-3-(trifluoromethyl)phenyl]-[1-(2-methylhexan-3-yl)-3-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-ium-5-yl]methanone is sourced from PubChem (CID 123399147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).