1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C59H50F8N8O6S2 — CID 123477797

About 1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 123477797) has the molecular formula C59H50F8N8O6S2 and a molecular weight of 1183.22 g/mol. Its IUPAC name is 1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 123477797
• Molecular Formula: C59H50F8N8O6S2
• Molecular Weight: 1183.22 g/mol
• Exact Mass: 1182.32
• IUPAC Name: 1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(SCc2ccccc2)nc1C(F)(F)F.O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(Sc2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C30H26F4N4O3S.C29H24F4N4O3S/c31-23-9-5-4-8-22(23)17-26(40)38-14-12-37(13-15-38)25-11-10-21(18-35-25)16-24(39)27-28(30(32,33)34)36-29(41-27)42-19-20-6-2-1-3-7-20;30-22-9-5-4-6-20(22)17-25(39)37-14-12-36(13-15-37)24-11-10-19(18-34-24)16-23(38)26-27(29(31,32)33)35-28(40-26)41-21-7-2-1-3-8-21/h1-11,18H,12-17,19H2;1-11,18H,12-17H2
• InChIKey: BHHJGXVGXKOTRS-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 159.08 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.22
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The IUPAC name of 1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 123477797) is 1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

What is the SMILES notation for 1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The canonical SMILES for 1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(SCc2ccccc2)nc1C(F)(F)F.O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(Sc2ccccc2)nc1C(F)(F)F.

What is the InChIKey of 1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The InChIKey is BHHJGXVGXKOTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N4O3S.C29H24F4N4O3S/c31-23-9-5-4-8-22(23)17-26(40)38-14-12-37(13-15-38)25-11-10-21(18-35-25)16-24(39)27-28(30(32,33)34)36-29(41-27)42-19-20-6-2-1-3-7-20;30-22-9-5-4-6-20(22)17-25(39)37-14-12-36(13-15-37)24-11-10-19(18-34-24)16-23(38)26-27(29(31,32)33)35-28(40-26)41-21-7-2-1-3-8-21/h1-11,18H,12-17,19H2;1-11,18H,12-17H2.

What are the key properties of 1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 1183.22 g/mol, XLogP of 11.53, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-benzylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-phenylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 123477797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).