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

C35H35F4N5O4 — CID 58428560

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

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428560) has the molecular formula C35H35F4N5O4 and a molecular weight of 665.69 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58428560
• Molecular Formula: C35H35F4N5O4
• Molecular Weight: 665.69 g/mol
• Exact Mass: 665.26
• IUPAC Name: 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: COc1ccccc1C1CCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5F)CC4)nc3)o2)CC1
• InChI: InChI=1S/C35H35F4N5O4/c1-47-29-9-5-3-7-26(29)24-12-14-44(15-13-24)34-41-33(35(37,38)39)32(48-34)28(45)20-23-10-11-30(40-22-23)42-16-18-43(19-17-42)31(46)21-25-6-2-4-8-27(25)36/h2-11,22,24H,12-21H2,1H3
• InChIKey: HIIVEZGTVHMIBW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.69
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428560) is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

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

The canonical SMILES for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is COc1ccccc1C1CCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5F)CC4)nc3)o2)CC1.

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

The InChIKey is HIIVEZGTVHMIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N5O4/c1-47-29-9-5-3-7-26(29)24-12-14-44(15-13-24)34-41-33(35(37,38)39)32(48-34)28(45)20-23-10-11-30(40-22-23)42-16-18-43(19-17-42)31(46)21-25-6-2-4-8-27(25)36/h2-11,22,24H,12-21H2,1H3.

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

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 665.69 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).