[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

C24H23FN6O3 — CID 118355369

About [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 118355369) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 118355369
• Molecular Formula: C24H23FN6O3
• Molecular Weight: 462.49 g/mol
• Exact Mass: 462.18
• IUPAC Name: [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
• SMILES: COc1c(F)cccc1-c1nc([C@@H]2CCCN2C(=O)c2cc(C)c(C)cc2-n2nccn2)no1
• InChI: InChI=1S/C24H23FN6O3/c1-14-12-17(20(13-15(14)2)31-26-9-10-27-31)24(32)30-11-5-8-19(30)22-28-23(34-29-22)16-6-4-7-18(25)21(16)33-3/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3/t19-/m0/s1
• InChIKey: BRUXZKWUDDEDNK-IBGZPJMESA-N
• XLogP: 4.06
• TPSA: 99.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.49
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (CID 118355369) is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is COc1c(F)cccc1-c1nc([C@@H]2CCCN2C(=O)c2cc(C)c(C)cc2-n2nccn2)no1.

What is the InChIKey of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?

The InChIKey is BRUXZKWUDDEDNK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-14-12-17(20(13-15(14)2)31-26-9-10-27-31)24(32)30-11-5-8-19(30)22-28-23(34-29-22)16-6-4-7-18(25)21(16)33-3/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3/t19-/m0/s1.

What are the key properties of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?

[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 462.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118355369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).