methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C24H22Cl2FN3O5 — CID 58231082

About methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 58231082) has the molecular formula C24H22Cl2FN3O5 and a molecular weight of 522.36 g/mol. Its IUPAC name is methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 58231082
• Molecular Formula: C24H22Cl2FN3O5
• Molecular Weight: 522.36 g/mol
• Exact Mass: 521.09
• IUPAC Name: methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(Oc2ncc(CC(=O)c3nnc(Cc4ccc(F)c(Cl)c4)o3)cc2Cl)CC1
• InChI: InChI=1S/C24H22Cl2FN3O5/c1-33-24(32)15-3-5-16(6-4-15)34-22-18(26)9-14(12-28-22)10-20(31)23-30-29-21(35-23)11-13-2-7-19(27)17(25)8-13/h2,7-9,12,15-16H,3-6,10-11H2,1H3
• InChIKey: LYHWOCVRPVKRJC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 104.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.36
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 58231082) is methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(Oc2ncc(CC(=O)c3nnc(Cc4ccc(F)c(Cl)c4)o3)cc2Cl)CC1.

What is the InChIKey of methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is LYHWOCVRPVKRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O5/c1-33-24(32)15-3-5-16(6-4-15)34-22-18(26)9-14(12-28-22)10-20(31)23-30-29-21(35-23)11-13-2-7-19(27)17(25)8-13/h2,7-9,12,15-16H,3-6,10-11H2,1H3.

What are the key properties of methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 522.36 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58231082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).