3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

C24H28F4N4O3 — CID 159351563

About 3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 159351563) has the molecular formula C24H28F4N4O3 and a molecular weight of 496.51 g/mol. Its IUPAC name is 3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
• PubChem CID: 159351563
• Molecular Formula: C24H28F4N4O3
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.21
• IUPAC Name: 3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
• SMILES: CC(C)(C)c1c(F)ccc(C2CCN(C(=O)c3n[nH]c4c3CN(C(=O)O)CC4)CC2)c1C(F)(F)F
• InChI: InChI=1S/C24H28F4N4O3/c1-23(2,3)19-16(25)5-4-14(18(19)24(26,27)28)13-6-9-31(10-7-13)21(33)20-15-12-32(22(34)35)11-8-17(15)29-30-20/h4-5,13H,6-12H2,1-3H3,(H,29,30)(H,34,35)
• InChIKey: LHJVNDGTZMCKLC-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

The IUPAC name of 3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 159351563) is 3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is CC(C)(C)c1c(F)ccc(C2CCN(C(=O)c3n[nH]c4c3CN(C(=O)O)CC4)CC2)c1C(F)(F)F.

What is the InChIKey of 3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

The InChIKey is LHJVNDGTZMCKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N4O3/c1-23(2,3)19-16(25)5-4-14(18(19)24(26,27)28)13-6-9-31(10-7-13)21(33)20-15-12-32(22(34)35)11-8-17(15)29-30-20/h4-5,13H,6-12H2,1-3H3,(H,29,30)(H,34,35).

What are the key properties of 3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 496.51 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 159351563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).