methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C22H20ClF2N5O5 — CID 58230893

About methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate

methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 58230893) has the molecular formula C22H20ClF2N5O5 and a molecular weight of 507.88 g/mol. Its IUPAC name is methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 58230893
• Molecular Formula: C22H20ClF2N5O5
• Molecular Weight: 507.88 g/mol
• Exact Mass: 507.11
• IUPAC Name: methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(Oc2ncc(NC(=O)c3nnc(Nc4ccc(F)c(Cl)c4)o3)cc2F)CC1
• InChI: InChI=1S/C22H20ClF2N5O5/c1-33-21(32)11-2-5-14(6-3-11)34-19-17(25)9-13(10-26-19)27-18(31)20-29-30-22(35-20)28-12-4-7-16(24)15(23)8-12/h4,7-11,14H,2-3,5-6H2,1H3,(H,27,31)(H,28,30)
• InChIKey: VSWNPJMJQHLALU-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 128.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.88
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 58230893) is methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(Oc2ncc(NC(=O)c3nnc(Nc4ccc(F)c(Cl)c4)o3)cc2F)CC1.

What is the InChIKey of methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is VSWNPJMJQHLALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O5/c1-33-21(32)11-2-5-14(6-3-11)34-19-17(25)9-13(10-26-19)27-18(31)20-29-30-22(35-20)28-12-4-7-16(24)15(23)8-12/h4,7-11,14H,2-3,5-6H2,1H3,(H,27,31)(H,28,30).

What are the key properties of methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 507.88 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58230893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).