4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid

C29H28F3N5O3 — CID 90000133

About 4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid

4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid (PubChem CID 90000133) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 90000133
• Molecular Formula: C29H28F3N5O3
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.21
• IUPAC Name: 4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid
• SMILES: CCC(C(N)=O)c1ccccc1C#Cc1nc(Nc2ccc(C3CCN(C(=O)O)CC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C29H28F3N5O3/c1-2-22(26(33)38)23-6-4-3-5-20(23)9-12-25-24(29(30,31)32)17-34-27(36-25)35-21-10-7-18(8-11-21)19-13-15-37(16-14-19)28(39)40/h3-8,10-11,17,19,22H,2,13-16H2,1H3,(H2,33,38)(H,39,40)(H,34,35,36)
• InChIKey: QSCBJEJFDNVYMI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid (CID 90000133) is 4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid is CCC(C(N)=O)c1ccccc1C#Cc1nc(Nc2ccc(C3CCN(C(=O)O)CC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of 4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid?

The InChIKey is QSCBJEJFDNVYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-2-22(26(33)38)23-6-4-3-5-20(23)9-12-25-24(29(30,31)32)17-34-27(36-25)35-21-10-7-18(8-11-21)19-13-15-37(16-14-19)28(39)40/h3-8,10-11,17,19,22H,2,13-16H2,1H3,(H2,33,38)(H,39,40)(H,34,35,36).

What are the key properties of 4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid?

4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid has a molecular weight of 551.57 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90000133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).