[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium

C23H19ClF3N4O5+ — CID 142886765

About [2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium

[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium (PubChem CID 142886765) has the molecular formula C23H19ClF3N4O5+ and a molecular weight of 523.88 g/mol. Its IUPAC name is [2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium.

Molecular Properties

• Compound Name: [2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium
• PubChem CID: 142886765
• Molecular Formula: C23H19ClF3N4O5+
• Molecular Weight: 523.88 g/mol
• Exact Mass: 523.10
• IUPAC Name: [2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium
• SMILES: CNC(=O)c1cc(Oc2ccc(C(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(=O)[OH2+])cc2)ccn1
• InChI: InChI=1S/C23H18ClF3N4O5/c1-28-20(32)18-11-15(8-9-29-18)36-14-5-2-12(3-6-14)19(21(33)34)31-22(35)30-13-4-7-17(24)16(10-13)23(25,26)27/h2-11,19H,1H3,(H,28,32)(H,33,34)(H2,30,31,35)/p+1
• InChIKey: WUHFNQBFPDVMGT-UHFFFAOYSA-O
• XLogP: 4.02
• TPSA: 132.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.88
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium?

The IUPAC name of [2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium (CID 142886765) is [2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium.

What is the SMILES notation for [2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium?

The canonical SMILES for [2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium is CNC(=O)c1cc(Oc2ccc(C(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(=O)[OH2+])cc2)ccn1.

What is the InChIKey of [2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium?

The InChIKey is WUHFNQBFPDVMGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18ClF3N4O5/c1-28-20(32)18-11-15(8-9-29-18)36-14-5-2-12(3-6-14)19(21(33)34)31-22(35)30-13-4-7-17(24)16(10-13)23(25,26)27/h2-11,19H,1H3,(H,28,32)(H,33,34)(H2,30,31,35)/p+1.

What are the key properties of [2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium?

[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium has a molecular weight of 523.88 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium is sourced from PubChem (CID 142886765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).