2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid

C24H22F6N4O3 — CID 146586087

About 2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid (PubChem CID 146586087) has the molecular formula C24H22F6N4O3 and a molecular weight of 528.45 g/mol. Its IUPAC name is 2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 146586087
• Molecular Formula: C24H22F6N4O3
• Molecular Weight: 528.45 g/mol
• Exact Mass: 528.16
• IUPAC Name: 2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid
• SMILES: CC(C)(C)C1CN(C(=O)c2cc(C#N)c(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)CCN1C(=O)O
• InChI: InChI=1S/C24H22F6N4O3/c1-22(2,3)17-12-33(8-9-34(17)21(36)37)20(35)16-10-14(11-31)18(32-19(16)24(28,29)30)13-4-6-15(7-5-13)23(25,26)27/h4-7,10,17H,8-9,12H2,1-3H3,(H,36,37)
• InChIKey: OMLYKFUHBXQTDS-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 97.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid (CID 146586087) is 2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(C(=O)c2cc(C#N)c(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)CCN1C(=O)O.

What is the InChIKey of 2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid?

The InChIKey is OMLYKFUHBXQTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N4O3/c1-22(2,3)17-12-33(8-9-34(17)21(36)37)20(35)16-10-14(11-31)18(32-19(16)24(28,29)30)13-4-6-15(7-5-13)23(25,26)27/h4-7,10,17H,8-9,12H2,1-3H3,(H,36,37).

What are the key properties of 2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid?

2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 528.45 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146586087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).