(3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol

C21H21ClFN3O4S — CID 26744624

About (3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol

(3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol (PubChem CID 26744624) has the molecular formula C21H21ClFN3O4S and a molecular weight of 465.93 g/mol. Its IUPAC name is (3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol
• PubChem CID: 26744624
• Molecular Formula: C21H21ClFN3O4S
• Molecular Weight: 465.93 g/mol
• Exact Mass: 465.09
• IUPAC Name: (3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol
• SMILES: CS(=O)(=O)c1ccc(CN2C[C@H](O)C[C@H]2c2nc(Cc3ccc(F)cc3Cl)no2)cc1
• InChI: InChI=1S/C21H21ClFN3O4S/c1-31(28,29)17-6-2-13(3-7-17)11-26-12-16(27)10-19(26)21-24-20(25-30-21)8-14-4-5-15(23)9-18(14)22/h2-7,9,16,19,27H,8,10-12H2,1H3/t16-,19+/m1/s1
• InChIKey: FWTLTBUNUUQBEM-APWZRJJASA-N
• XLogP: 3.16
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.93
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol?

The IUPAC name of (3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol (CID 26744624) is (3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol?

The canonical SMILES for (3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol is CS(=O)(=O)c1ccc(CN2C[C@H](O)C[C@H]2c2nc(Cc3ccc(F)cc3Cl)no2)cc1.

What is the InChIKey of (3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol?

The InChIKey is FWTLTBUNUUQBEM-APWZRJJASA-N. The full InChI is InChI=1S/C21H21ClFN3O4S/c1-31(28,29)17-6-2-13(3-7-17)11-26-12-16(27)10-19(26)21-24-20(25-30-21)8-14-4-5-15(23)9-18(14)22/h2-7,9,16,19,27H,8,10-12H2,1H3/t16-,19+/m1/s1.

What are the key properties of (3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol?

(3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 465.93 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 26744624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).