ZKIFKNIDPGOLNV-UHFFFAOYSA-N

C₂₁H₁₄F₅N₃OS — CID 152665029

About ZKIFKNIDPGOLNV-UHFFFAOYSA-N

ZKIFKNIDPGOLNV-UHFFFAOYSA-N (PubChem CID 152665029) has the molecular formula C₂₁H₁₄F₅N₃OS and a molecular weight of 451.42 g/mol. Its IUPAC name is 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

• Compound Name: ZKIFKNIDPGOLNV-UHFFFAOYSA-N
• PubChem CID: 152665029
• Molecular Formula: C₂₁H₁₄F₅N₃OS
• Molecular Weight: 451.42 g/mol
• Exact Mass: 451.08
• IUPAC Name: 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
• SMILES: O=C(Nc1ccc(NC(=S)Nc2cc(F)cc(C(F)(F)F)c2)cc1)c1ccccc1F
• InChI: InChI=1S/C21H14F5N3OS/c22-13-9-12(21(24,25)26)10-16(11-13)29-20(31)28-15-7-5-14(6-8-15)27-19(30)17-3-1-2-4-18(17)23/h1-11H,(H,27,30)(H2,28,29,31)
• InChIKey: ZKIFKNIDPGOLNV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.42
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ZKIFKNIDPGOLNV-UHFFFAOYSA-N?

The IUPAC name of ZKIFKNIDPGOLNV-UHFFFAOYSA-N (CID 152665029) is 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide.

What is the SMILES notation for ZKIFKNIDPGOLNV-UHFFFAOYSA-N?

The canonical SMILES for ZKIFKNIDPGOLNV-UHFFFAOYSA-N is O=C(Nc1ccc(NC(=S)Nc2cc(F)cc(C(F)(F)F)c2)cc1)c1ccccc1F.

What is the InChIKey of ZKIFKNIDPGOLNV-UHFFFAOYSA-N?

The InChIKey is ZKIFKNIDPGOLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N3OS/c22-13-9-12(21(24,25)26)10-16(11-13)29-20(31)28-15-7-5-14(6-8-15)27-19(30)17-3-1-2-4-18(17)23/h1-11H,(H,27,30)(H2,28,29,31).

What are the key properties of ZKIFKNIDPGOLNV-UHFFFAOYSA-N?

ZKIFKNIDPGOLNV-UHFFFAOYSA-N has a molecular weight of 451.42 g/mol, XLogP of 6.04, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ZKIFKNIDPGOLNV-UHFFFAOYSA-N is sourced from PubChem (CID 152665029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152665029 — identifiers, structure, computed properties (public domain)

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