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

C28H28F4N4O3S — CID 58428496

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

1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (PubChem CID 58428496) has the molecular formula C28H28F4N4O3S and a molecular weight of 576.62 g/mol. Its IUPAC name is 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 58428496
• Molecular Formula: C28H28F4N4O3S
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.18
• IUPAC Name: 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
• SMILES: O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(SC2CCCC2)nc1C(F)(F)F
• InChI: InChI=1S/C28H28F4N4O3S/c29-21-8-4-1-5-19(21)16-24(38)36-13-11-35(12-14-36)23-10-9-18(17-33-23)15-22(37)25-26(28(30,31)32)34-27(39-25)40-20-6-2-3-7-20/h1,4-5,8-10,17,20H,2-3,6-7,11-16H2
• InChIKey: TXKMGKOMKJAOID-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 79.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (CID 58428496) is 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.

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

The canonical SMILES for 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(SC2CCCC2)nc1C(F)(F)F.

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

The InChIKey is TXKMGKOMKJAOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N4O3S/c29-21-8-4-1-5-19(21)16-24(38)36-13-11-35(12-14-36)23-10-9-18(17-33-23)15-22(37)25-26(28(30,31)32)34-27(39-25)40-20-6-2-3-7-20/h1,4-5,8-10,17,20H,2-3,6-7,11-16H2.

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

1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 576.62 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 58428496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).