4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C21H17F4N5O5 — CID 58230907

About 4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 58230907) has the molecular formula C21H17F4N5O5 and a molecular weight of 495.39 g/mol. Its IUPAC name is 4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 58230907
• Molecular Formula: C21H17F4N5O5
• Molecular Weight: 495.39 g/mol
• Exact Mass: 495.12
• IUPAC Name: 4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(Nc1cnc(OC2CCC(C(=O)O)CC2)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
• InChI: InChI=1S/C21H17F4N5O5/c22-11-5-13(24)15(6-12(11)23)28-21-30-29-19(35-21)18(31)27-16-8-26-17(7-14(16)25)34-10-3-1-9(2-4-10)20(32)33/h5-10H,1-4H2,(H,27,31)(H,28,30)(H,32,33)
• InChIKey: VYEKGSPGLAFYBD-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 139.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.39
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 58230907) is 4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is O=C(Nc1cnc(OC2CCC(C(=O)O)CC2)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1.

What is the InChIKey of 4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is VYEKGSPGLAFYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O5/c22-11-5-13(24)15(6-12(11)23)28-21-30-29-19(35-21)18(31)27-16-8-26-17(7-14(16)25)34-10-3-1-9(2-4-10)20(32)33/h5-10H,1-4H2,(H,27,31)(H,28,30)(H,32,33).

What are the key properties of 4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 495.39 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58230907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).