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

C34H33F4N5O3 — CID 58428897

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

1-[2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone (PubChem CID 58428897) has the molecular formula C34H33F4N5O3 and a molecular weight of 635.66 g/mol. Its IUPAC name is 1-[2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
• PubChem CID: 58428897
• Molecular Formula: C34H33F4N5O3
• Molecular Weight: 635.66 g/mol
• Exact Mass: 635.25
• IUPAC Name: 1-[2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
• SMILES: O=C(Cc1ccc(N2CCC(c3ccccc3)CC2)nc1)c1oc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C34H33F4N5O3/c35-27-9-5-4-8-26(27)21-30(45)42-16-18-43(19-17-42)33-40-32(34(36,37)38)31(46-33)28(44)20-23-10-11-29(39-22-23)41-14-12-25(13-15-41)24-6-2-1-3-7-24/h1-11,22,25H,12-21H2
• InChIKey: HGKRFVJUSPIULC-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.66
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone (CID 58428897) is 1-[2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone.

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

The canonical SMILES for 1-[2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone is O=C(Cc1ccc(N2CCC(c3ccccc3)CC2)nc1)c1oc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1C(F)(F)F.

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

The InChIKey is HGKRFVJUSPIULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N5O3/c35-27-9-5-4-8-26(27)21-30(45)42-16-18-43(19-17-42)33-40-32(34(36,37)38)31(46-33)28(44)20-23-10-11-29(39-22-23)41-14-12-25(13-15-41)24-6-2-1-3-7-24/h1-11,22,25H,12-21H2.

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

1-[2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone has a molecular weight of 635.66 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 58428897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).