3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol

C24H21ClFN3O3 — CID 58554158

About 3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol

3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol (PubChem CID 58554158) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is 3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol
• PubChem CID: 58554158
• Molecular Formula: C24H21ClFN3O3
• Molecular Weight: 453.90 g/mol
• Exact Mass: 453.13
• IUPAC Name: 3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol
• SMILES: COCc1cc(-c2nc(-c3cnc(CCCO)c(Cl)c3)no2)ccc1-c1ccccc1F
• InChI: InChI=1S/C24H21ClFN3O3/c1-31-14-17-11-15(8-9-18(17)19-5-2-3-6-21(19)26)24-28-23(29-32-24)16-12-20(25)22(27-13-16)7-4-10-30/h2-3,5-6,8-9,11-13,30H,4,7,10,14H2,1H3
• InChIKey: YQKRXECBOQHCMS-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 81.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.90
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol?

The IUPAC name of 3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol (CID 58554158) is 3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol.

What is the SMILES notation for 3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol?

The canonical SMILES for 3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol is COCc1cc(-c2nc(-c3cnc(CCCO)c(Cl)c3)no2)ccc1-c1ccccc1F.

What is the InChIKey of 3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol?

The InChIKey is YQKRXECBOQHCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c1-31-14-17-11-15(8-9-18(17)19-5-2-3-6-21(19)26)24-28-23(29-32-24)16-12-20(25)22(27-13-16)7-4-10-30/h2-3,5-6,8-9,11-13,30H,4,7,10,14H2,1H3.

What are the key properties of 3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol?

3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol has a molecular weight of 453.90 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol is sourced from PubChem (CID 58554158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).