[2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium

C23H13Cl3F4N3O2+ — CID 162545735

About [2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium

[2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium (PubChem CID 162545735) has the molecular formula C23H13Cl3F4N3O2+ and a molecular weight of 545.73 g/mol. Its IUPAC name is [2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium.

Molecular Properties

• Compound Name: [2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium
• PubChem CID: 162545735
• Molecular Formula: C23H13Cl3F4N3O2+
• Molecular Weight: 545.73 g/mol
• Exact Mass: 544.00
• IUPAC Name: [2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium
• SMILES: C[N+](=O)c1cc(C(=O)Nc2c(Cl)cc(C(F)(c3ccc(Cl)cc3)C(F)(F)F)cc2Cl)ccc1C#N
• InChI: InChI=1S/C23H12Cl3F4N3O2/c1-33(35)19-8-12(2-3-13(19)11-31)21(34)32-20-17(25)9-15(10-18(20)26)22(27,23(28,29)30)14-4-6-16(24)7-5-14/h2-10H,1H3/p+1
• InChIKey: PLSVAGNECIFQDV-UHFFFAOYSA-O
• XLogP: 7.59
• TPSA: 72.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium?

The IUPAC name of [2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium (CID 162545735) is [2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium.

What is the SMILES notation for [2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium?

The canonical SMILES for [2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium is C[N+](=O)c1cc(C(=O)Nc2c(Cl)cc(C(F)(c3ccc(Cl)cc3)C(F)(F)F)cc2Cl)ccc1C#N.

What is the InChIKey of [2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium?

The InChIKey is PLSVAGNECIFQDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H12Cl3F4N3O2/c1-33(35)19-8-12(2-3-13(19)11-31)21(34)32-20-17(25)9-15(10-18(20)26)22(27,23(28,29)30)14-4-6-16(24)7-5-14/h2-10H,1H3/p+1.

What are the key properties of [2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium?

[2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium has a molecular weight of 545.73 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-methyl-oxoazanium is sourced from PubChem (CID 162545735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).