N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide

C25H23F5N3O3S+ — CID 123323914

About N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide

N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide (PubChem CID 123323914) has the molecular formula C25H23F5N3O3S+ and a molecular weight of 540.53 g/mol. Its IUPAC name is N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide
• PubChem CID: 123323914
• Molecular Formula: C25H23F5N3O3S+
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.14
• IUPAC Name: N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide
• SMILES: CC(F)(F)C1=CC(S(=O)(=O)c2ccccc2CNC(=O)C2=C[N+]3(C)C=C(C(F)(F)F)C=CC3=N2)CC=C1
• InChI: InChI=1S/C25H22F5N3O3S/c1-24(26,27)17-7-5-8-19(12-17)37(35,36)21-9-4-3-6-16(21)13-31-23(34)20-15-33(2)14-18(25(28,29)30)10-11-22(33)32-20/h3-7,9-12,14-15,19H,8,13H2,1-2H3/p+1
• InChIKey: WOFXUGZKQNEMJF-UHFFFAOYSA-O
• XLogP: 4.70
• TPSA: 75.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide?

The IUPAC name of N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide (CID 123323914) is N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide.

What is the SMILES notation for N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide?

The canonical SMILES for N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide is CC(F)(F)C1=CC(S(=O)(=O)c2ccccc2CNC(=O)C2=C[N+]3(C)C=C(C(F)(F)F)C=CC3=N2)CC=C1.

What is the InChIKey of N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide?

The InChIKey is WOFXUGZKQNEMJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22F5N3O3S/c1-24(26,27)17-7-5-8-19(12-17)37(35,36)21-9-4-3-6-16(21)13-31-23(34)20-15-33(2)14-18(25(28,29)30)10-11-22(33)32-20/h3-7,9-12,14-15,19H,8,13H2,1-2H3/p+1.

What are the key properties of N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide?

N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide has a molecular weight of 540.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide is sourced from PubChem (CID 123323914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).