1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C27H29Cl2N3O3 — CID 66692476

About 1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 66692476) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is 1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 66692476
• Molecular Formula: C27H29Cl2N3O3
• Molecular Weight: 514.45 g/mol
• Exact Mass: 513.16
• IUPAC Name: 1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(Cc2ccc(-c3noc(CCC4(c5cc(Cl)cc(Cl)c5)CCCCC4)n3)cc2)C1
• InChI: InChI=1S/C27H29Cl2N3O3/c28-22-12-21(13-23(29)14-22)27(9-2-1-3-10-27)11-8-24-30-25(31-35-24)19-6-4-18(5-7-19)15-32-16-20(17-32)26(33)34/h4-7,12-14,20H,1-3,8-11,15-17H2,(H,33,34)
• InChIKey: BWXNSSGQUBBJHR-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 66692476) is 1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3noc(CCC4(c5cc(Cl)cc(Cl)c5)CCCCC4)n3)cc2)C1.

What is the InChIKey of 1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is BWXNSSGQUBBJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c28-22-12-21(13-23(29)14-22)27(9-2-1-3-10-27)11-8-24-30-25(31-35-24)19-6-4-18(5-7-19)15-32-16-20(17-32)26(33)34/h4-7,12-14,20H,1-3,8-11,15-17H2,(H,33,34).

What are the key properties of 1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 514.45 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 66692476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).