methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate

C26H36F3N5O4S — CID 146553055

About methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate

methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate (PubChem CID 146553055) has the molecular formula C26H36F3N5O4S and a molecular weight of 571.67 g/mol. Its IUPAC name is methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate
• PubChem CID: 146553055
• Molecular Formula: C26H36F3N5O4S
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.24
• IUPAC Name: methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate
• SMILES: CCC(C)CN(c1ccc([C@H](C)CC(=O)OC)cc1Nc1nc(C(F)(F)F)ns1)C1CCN(C(=O)OC)CC1
• InChI: InChI=1S/C26H36F3N5O4S/c1-6-16(2)15-34(19-9-11-33(12-10-19)25(36)38-5)21-8-7-18(17(3)13-22(35)37-4)14-20(21)30-24-31-23(32-39-24)26(27,28)29/h7-8,14,16-17,19H,6,9-13,15H2,1-5H3,(H,30,31,32)/t16?,17-/m1/s1
• InChIKey: LXKDXUFOVHZBSZ-ZYMOGRSISA-N
• XLogP: 6.05
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate (CID 146553055) is methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate is CCC(C)CN(c1ccc([C@H](C)CC(=O)OC)cc1Nc1nc(C(F)(F)F)ns1)C1CCN(C(=O)OC)CC1.

What is the InChIKey of methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate?

The InChIKey is LXKDXUFOVHZBSZ-ZYMOGRSISA-N. The full InChI is InChI=1S/C26H36F3N5O4S/c1-6-16(2)15-34(19-9-11-33(12-10-19)25(36)38-5)21-8-7-18(17(3)13-22(35)37-4)14-20(21)30-24-31-23(32-39-24)26(27,28)29/h7-8,14,16-17,19H,6,9-13,15H2,1-5H3,(H,30,31,32)/t16?,17-/m1/s1.

What are the key properties of methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate?

methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate has a molecular weight of 571.67 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 146553055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).