IHJDMWKKNZGGIG-UHFFFAOYSA-N

C₂₁H₁₈F₆N₄O₅S — CID 20613418

About IHJDMWKKNZGGIG-UHFFFAOYSA-N

IHJDMWKKNZGGIG-UHFFFAOYSA-N (PubChem CID 20613418) has the molecular formula C₂₁H₁₈F₆N₄O₅S and a molecular weight of 552.45 g/mol. Its IUPAC name is N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: IHJDMWKKNZGGIG-UHFFFAOYSA-N
• PubChem CID: 20613418
• Molecular Formula: C₂₁H₁₈F₆N₄O₅S
• Molecular Weight: 552.45 g/mol
• Exact Mass: 552.09
• IUPAC Name: N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide
• SMILES: O=C(NO)c1c(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)ccc2[nH]c(C(F)(F)F)nc12
• InChI: InChI=1S/C21H18F6N4O5S/c22-20(23,24)11-1-3-12(4-2-11)36-13-7-9-31(10-8-13)37(34,35)15-6-5-14-17(16(15)18(32)30-33)29-19(28-14)21(25,26)27/h1-6,13,33H,7-10H2,(H,28,29)(H,30,32)
• InChIKey: IHJDMWKKNZGGIG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.45
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of IHJDMWKKNZGGIG-UHFFFAOYSA-N (CID 20613418) is N-hydroxy-2-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonyl-1H-benzimidazole-4-carboxamide.

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

The canonical SMILES for IHJDMWKKNZGGIG-UHFFFAOYSA-N is O=C(NO)c1c(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)ccc2[nH]c(C(F)(F)F)nc12.

What is the InChIKey of IHJDMWKKNZGGIG-UHFFFAOYSA-N?

The InChIKey is IHJDMWKKNZGGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O5S/c22-20(23,24)11-1-3-12(4-2-11)36-13-7-9-31(10-8-13)37(34,35)15-6-5-14-17(16(15)18(32)30-33)29-19(28-14)21(25,26)27/h1-6,13,33H,7-10H2,(H,28,29)(H,30,32).

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

IHJDMWKKNZGGIG-UHFFFAOYSA-N has a molecular weight of 552.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for IHJDMWKKNZGGIG-UHFFFAOYSA-N is sourced from PubChem (CID 20613418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 20613418 — identifiers, structure, computed properties (public domain)

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