2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C25H19BrCl3F3N4O3S — CID 150956404

About 2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 150956404) has the molecular formula C25H19BrCl3F3N4O3S and a molecular weight of 698.78 g/mol. Its IUPAC name is 2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 150956404
• Molecular Formula: C25H19BrCl3F3N4O3S
• Molecular Weight: 698.78 g/mol
• Exact Mass: 695.94
• IUPAC Name: 2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: O=C(COc1ncc(Br)cc1C(F)(F)F)N1CCC(c2nc(C3=NOC(c4c(Cl)cc(Cl)cc4Cl)C3)cs2)CC1
• InChI: InChI=1S/C25H19BrCl3F3N4O3S/c26-13-5-15(25(30,31)32)23(33-9-13)38-10-21(37)36-3-1-12(2-4-36)24-34-19(11-40-24)18-8-20(39-35-18)22-16(28)6-14(27)7-17(22)29/h5-7,9,11-12,20H,1-4,8,10H2
• InChIKey: LLECSVIHNATRSZ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 76.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.78
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 150956404) is 2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-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)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is O=C(COc1ncc(Br)cc1C(F)(F)F)N1CCC(c2nc(C3=NOC(c4c(Cl)cc(Cl)cc4Cl)C3)cs2)CC1.

What is the InChIKey of 2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is LLECSVIHNATRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrCl3F3N4O3S/c26-13-5-15(25(30,31)32)23(33-9-13)38-10-21(37)36-3-1-12(2-4-36)24-34-19(11-40-24)18-8-20(39-35-18)22-16(28)6-14(27)7-17(22)29/h5-7,9,11-12,20H,1-4,8,10H2.

What are the key properties of 2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 698.78 g/mol, XLogP of 7.93, 6 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)-2-pyridinyl]oxy]-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 150956404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).