[2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate

C34H33F3N6O4 — CID 67378272

About [2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate

[2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate (PubChem CID 67378272) has the molecular formula C34H33F3N6O4 and a molecular weight of 646.67 g/mol. Its IUPAC name is [2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate.

Molecular Properties

• Compound Name: [2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate
• PubChem CID: 67378272
• Molecular Formula: C34H33F3N6O4
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.25
• IUPAC Name: [2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate
• SMILES: Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(OC(=O)NCCN2CCCC2)c1Cc1ccccc1
• InChI: InChI=1S/C34H33F3N6O4/c1-23-20-29(32-39-31(41-47-32)25-12-14-27(15-13-25)46-34(35,36)37)40-43(23)22-26-10-7-11-30(28(26)21-24-8-3-2-4-9-24)45-33(44)38-16-19-42-17-5-6-18-42/h2-4,7-15,20H,5-6,16-19,21-22H2,1H3,(H,38,44)
• InChIKey: JEPCPPDZINEHRM-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 107.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate?

The IUPAC name of [2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate (CID 67378272) is [2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate.

What is the SMILES notation for [2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate?

The canonical SMILES for [2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(OC(=O)NCCN2CCCC2)c1Cc1ccccc1.

What is the InChIKey of [2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate?

The InChIKey is JEPCPPDZINEHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O4/c1-23-20-29(32-39-31(41-47-32)25-12-14-27(15-13-25)46-34(35,36)37)40-43(23)22-26-10-7-11-30(28(26)21-24-8-3-2-4-9-24)45-33(44)38-16-19-42-17-5-6-18-42/h2-4,7-15,20H,5-6,16-19,21-22H2,1H3,(H,38,44).

What are the key properties of [2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate?

[2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate has a molecular weight of 646.67 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate is sourced from PubChem (CID 67378272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).