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

C25H21ClF4N4O3S — CID 164532425

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

1-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone (PubChem CID 164532425) has the molecular formula C25H21ClF4N4O3S and a molecular weight of 568.98 g/mol. Its IUPAC name is 1-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
• PubChem CID: 164532425
• Molecular Formula: C25H21ClF4N4O3S
• Molecular Weight: 568.98 g/mol
• Exact Mass: 568.10
• IUPAC Name: 1-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
• SMILES: O=C(COc1ncccc1C(F)(F)F)N1CCC(c2nc(C3=NOC(c4c(F)cccc4Cl)C3)cs2)CC1
• InChI: InChI=1S/C25H21ClF4N4O3S/c26-16-4-1-5-17(27)22(16)20-11-18(33-37-20)19-13-38-24(32-19)14-6-9-34(10-7-14)21(35)12-36-23-15(25(28,29)30)3-2-8-31-23/h1-5,8,13-14,20H,6-7,9-12H2
• InChIKey: PCAQEAVRWGSOID-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 76.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.98
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone (CID 164532425) is 1-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone.

What is the SMILES notation for 1-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone?

The canonical SMILES for 1-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone is O=C(COc1ncccc1C(F)(F)F)N1CCC(c2nc(C3=NOC(c4c(F)cccc4Cl)C3)cs2)CC1.

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

The InChIKey is PCAQEAVRWGSOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N4O3S/c26-16-4-1-5-17(27)22(16)20-11-18(33-37-20)19-13-38-24(32-19)14-6-9-34(10-7-14)21(35)12-36-23-15(25(28,29)30)3-2-8-31-23/h1-5,8,13-14,20H,6-7,9-12H2.

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

1-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone has a molecular weight of 568.98 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone is sourced from PubChem (CID 164532425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).