2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide

C25H29BrN4O2 — CID 42765359

About 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide

2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 42765359) has the molecular formula C25H29BrN4O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 42765359
• Molecular Formula: C25H29BrN4O2
• Molecular Weight: 497.44 g/mol
• Exact Mass: 496.15
• IUPAC Name: 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)N1CCCC1c1nc(-c2ccc(Br)cc2)no1
• InChI: InChI=1S/C25H29BrN4O2/c1-15(2)19-7-5-8-20(16(3)4)22(19)27-25(31)30-14-6-9-21(30)24-28-23(29-32-24)17-10-12-18(26)13-11-17/h5,7-8,10-13,15-16,21H,6,9,14H2,1-4H3,(H,27,31)
• InChIKey: OBQVPCNTSKYKGL-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.44
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide (CID 42765359) is 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)N1CCCC1c1nc(-c2ccc(Br)cc2)no1.

What is the InChIKey of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide?

The InChIKey is OBQVPCNTSKYKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O2/c1-15(2)19-7-5-8-20(16(3)4)22(19)27-25(31)30-14-6-9-21(30)24-28-23(29-32-24)17-10-12-18(26)13-11-17/h5,7-8,10-13,15-16,21H,6,9,14H2,1-4H3,(H,27,31).

What are the key properties of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide?

2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 497.44 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 42765359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).