tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate

C24H30F3N3O3S2 — CID 162552498

About tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate

tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate (PubChem CID 162552498) has the molecular formula C24H30F3N3O3S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

• Compound Name: tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate
• PubChem CID: 162552498
• Molecular Formula: C24H30F3N3O3S2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.17
• IUPAC Name: tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate
• SMILES: CC(C)(C)OC(=O)CC(C)(C)SC1NC(CCOc2cnn(-c3cccc(C(F)(F)F)c3)c2)=CS1
• InChI: InChI=1S/C24H30F3N3O3S2/c1-22(2,3)33-20(31)12-23(4,5)35-21-29-17(15-34-21)9-10-32-19-13-28-30(14-19)18-8-6-7-16(11-18)24(25,26)27/h6-8,11,13-15,21,29H,9-10,12H2,1-5H3
• InChIKey: NVBHFRXIKZYNRT-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate?

The IUPAC name of tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate (CID 162552498) is tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate.

What is the SMILES notation for tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate?

The canonical SMILES for tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate is CC(C)(C)OC(=O)CC(C)(C)SC1NC(CCOc2cnn(-c3cccc(C(F)(F)F)c3)c2)=CS1.

What is the InChIKey of tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate?

The InChIKey is NVBHFRXIKZYNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O3S2/c1-22(2,3)33-20(31)12-23(4,5)35-21-29-17(15-34-21)9-10-32-19-13-28-30(14-19)18-8-6-7-16(11-18)24(25,26)27/h6-8,11,13-15,21,29H,9-10,12H2,1-5H3.

What are the key properties of tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate?

tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate has a molecular weight of 529.65 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-methyl-3-[[4-[2-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethyl]-2,3-dihydro-1,3-thiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 162552498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).