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

C27H23ClF3N5O6S — CID 87074850

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

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide;4-methylbenzenesulfonic acid (PubChem CID 87074850) has the molecular formula C27H23ClF3N5O6S and a molecular weight of 638.02 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide;4-methylbenzenesulfonic acid
• PubChem CID: 87074850
• Molecular Formula: C27H23ClF3N5O6S
• Molecular Weight: 638.02 g/mol
• Exact Mass: 637.10
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide;4-methylbenzenesulfonic acid
• SMILES: CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C20H15ClF3N5O3.C7H8O3S/c1-25-18(30)17-26-9-8-16(29-17)32-13-5-2-11(3-6-13)27-19(31)28-12-4-7-15(21)14(10-12)20(22,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3,(H,25,30)(H2,27,28,31);2-5H,1H3,(H,8,9,10)
• InChIKey: PFIZQCDFCJFBMH-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 159.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.02
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide;4-methylbenzenesulfonic acid (CID 87074850) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide;4-methylbenzenesulfonic acid.

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

The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide;4-methylbenzenesulfonic acid is CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1.Cc1ccc(S(=O)(=O)O)cc1.

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

The InChIKey is PFIZQCDFCJFBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O3.C7H8O3S/c1-25-18(30)17-26-9-8-16(29-17)32-13-5-2-11(3-6-13)27-19(31)28-12-4-7-15(21)14(10-12)20(22,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3,(H,25,30)(H2,27,28,31);2-5H,1H3,(H,8,9,10).

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

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide;4-methylbenzenesulfonic acid has a molecular weight of 638.02 g/mol, XLogP of 6.19, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87074850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).