4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid

C24H32F3N5O4S — CID 135153061

About 4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid

4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid (PubChem CID 135153061) has the molecular formula C24H32F3N5O4S and a molecular weight of 543.61 g/mol. Its IUPAC name is 4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid
• PubChem CID: 135153061
• Molecular Formula: C24H32F3N5O4S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.21
• IUPAC Name: 4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid
• SMILES: COC(=O)CC(C)c1ccc(N(CC(C)C)C2CCN(C(=O)O)CC2)c(Nc2nc(C(F)(F)F)ns2)c1
• InChI: InChI=1S/C24H32F3N5O4S/c1-14(2)13-32(17-7-9-31(10-8-17)23(34)35)19-6-5-16(15(3)11-20(33)36-4)12-18(19)28-22-29-21(30-37-22)24(25,26)27/h5-6,12,14-15,17H,7-11,13H2,1-4H3,(H,34,35)(H,28,29,30)
• InChIKey: HWWCHCPMUIAJPU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid (CID 135153061) is 4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid is COC(=O)CC(C)c1ccc(N(CC(C)C)C2CCN(C(=O)O)CC2)c(Nc2nc(C(F)(F)F)ns2)c1.

What is the InChIKey of 4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid?

The InChIKey is HWWCHCPMUIAJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O4S/c1-14(2)13-32(17-7-9-31(10-8-17)23(34)35)19-6-5-16(15(3)11-20(33)36-4)12-18(19)28-22-29-21(30-37-22)24(25,26)27/h5-6,12,14-15,17H,7-11,13H2,1-4H3,(H,34,35)(H,28,29,30).

What are the key properties of 4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid?

4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid has a molecular weight of 543.61 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135153061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).