bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid

C49H40Cl2F6N8O9S — CID 90332021

About bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid

bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid (PubChem CID 90332021) has the molecular formula C49H40Cl2F6N8O9S and a molecular weight of 1101.87 g/mol. Its IUPAC name is bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid
• PubChem CID: 90332021
• Molecular Formula: C49H40Cl2F6N8O9S
• Molecular Weight: 1101.87 g/mol
• Exact Mass: 1100.19
• IUPAC Name: bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/2C21H16ClF3N4O3.C7H8O3S/c2*1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2*2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)
• InChIKey: LPFZSXKAMFPCTL-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 239.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.87
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid?

The IUPAC name of bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid (CID 90332021) is bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid.

What is the SMILES notation for bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid?

The canonical SMILES for bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid?

The InChIKey is LPFZSXKAMFPCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H16ClF3N4O3.C7H8O3S/c2*1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2*2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10).

What are the key properties of bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid?

bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid has a molecular weight of 1101.87 g/mol, XLogP of 12.34, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid is sourced from PubChem (CID 90332021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).