[2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C24H20F5N3O5S2 — CID 45352782

About [2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 45352782) has the molecular formula C24H20F5N3O5S2 and a molecular weight of 589.56 g/mol. Its IUPAC name is [2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
• PubChem CID: 45352782
• Molecular Formula: C24H20F5N3O5S2
• Molecular Weight: 589.56 g/mol
• Exact Mass: 589.08
• IUPAC Name: [2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
• SMILES: O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1
• InChI: InChI=1S/C24H20F5N3O5S2/c25-17-6-5-15(11-18(17)26)19-13-38-23(30-19)31-21(33)12-37-22(34)14-7-9-32(10-8-14)39(35,36)20-4-2-1-3-16(20)24(27,28)29/h1-6,11,13-14H,7-10,12H2,(H,30,31,33)
• InChIKey: NHQZGLCOGDTKGC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.56
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?

The IUPAC name of [2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 45352782) is [2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

What is the SMILES notation for [2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?

The canonical SMILES for [2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1.

What is the InChIKey of [2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?

The InChIKey is NHQZGLCOGDTKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N3O5S2/c25-17-6-5-15(11-18(17)26)19-13-38-23(30-19)31-21(33)12-37-22(34)14-7-9-32(10-8-14)39(35,36)20-4-2-1-3-16(20)24(27,28)29/h1-6,11,13-14H,7-10,12H2,(H,30,31,33).

What are the key properties of [2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?

[2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 589.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 45352782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).