2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C23H21BrF3N5O2S — CID 68743848

About 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 68743848) has the molecular formula C23H21BrF3N5O2S and a molecular weight of 568.42 g/mol. Its IUPAC name is 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 68743848
• Molecular Formula: C23H21BrF3N5O2S
• Molecular Weight: 568.42 g/mol
• Exact Mass: 567.06
• IUPAC Name: 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: O=C(Cn1nc(C(F)(F)F)cc1Br)N1CCC(c2nc(-c3cc(C4=CCCC=C4)on3)cs2)CC1
• InChI: InChI=1S/C23H21BrF3N5O2S/c24-20-11-19(23(25,26)27)29-32(20)12-21(33)31-8-6-15(7-9-31)22-28-17(13-35-22)16-10-18(34-30-16)14-4-2-1-3-5-14/h2,4-5,10-11,13,15H,1,3,6-9,12H2
• InChIKey: PFWNGMWVRQGGSX-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 77.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.42
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 68743848) is 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is O=C(Cn1nc(C(F)(F)F)cc1Br)N1CCC(c2nc(-c3cc(C4=CCCC=C4)on3)cs2)CC1.

What is the InChIKey of 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is PFWNGMWVRQGGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF3N5O2S/c24-20-11-19(23(25,26)27)29-32(20)12-21(33)31-8-6-15(7-9-31)22-28-17(13-35-22)16-10-18(34-30-16)14-4-2-1-3-5-14/h2,4-5,10-11,13,15H,1,3,6-9,12H2.

What are the key properties of 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 568.42 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 68743848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).