2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid

C29H31F3N6O4 — CID 67380338

About 2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid

2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid (PubChem CID 67380338) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid
• PubChem CID: 67380338
• Molecular Formula: C29H31F3N6O4
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.24
• IUPAC Name: 2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid
• SMILES: Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(C2CCN(C(=O)O)C(C(C)(C)C)C2)c1
• InChI: InChI=1S/C29H31F3N6O4/c1-17-13-23(26-34-25(36-42-26)19-5-7-21(8-6-19)41-29(30,31)32)35-38(17)16-18-9-11-33-22(14-18)20-10-12-37(27(39)40)24(15-20)28(2,3)4/h5-9,11,13-14,20,24H,10,12,15-16H2,1-4H3,(H,39,40)
• InChIKey: HDNZTACQVKFSHT-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 119.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid (CID 67380338) is 2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(C2CCN(C(=O)O)C(C(C)(C)C)C2)c1.

What is the InChIKey of 2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid?

The InChIKey is HDNZTACQVKFSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-17-13-23(26-34-25(36-42-26)19-5-7-21(8-6-19)41-29(30,31)32)35-38(17)16-18-9-11-33-22(14-18)20-10-12-37(27(39)40)24(15-20)28(2,3)4/h5-9,11,13-14,20,24H,10,12,15-16H2,1-4H3,(H,39,40).

What are the key properties of 2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid?

2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid has a molecular weight of 584.60 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67380338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).