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

C35H35F4N5O3 — CID 58428463

About 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(3-methylphenyl)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-(3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428463) has the molecular formula C35H35F4N5O3 and a molecular weight of 649.69 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(3-methylphenyl)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-(3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58428463
• Molecular Formula: C35H35F4N5O3
• Molecular Weight: 649.69 g/mol
• Exact Mass: 649.27
• IUPAC Name: 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: Cc1cccc(C2CCN(c3nc(C(F)(F)F)c(C(=O)Cc4ccc(N5CCN(C(=O)Cc6ccccc6F)CC5)nc4)o3)CC2)c1
• InChI: InChI=1S/C35H35F4N5O3/c1-23-5-4-7-26(19-23)25-11-13-44(14-12-25)34-41-33(35(37,38)39)32(47-34)29(45)20-24-9-10-30(40-22-24)42-15-17-43(18-16-42)31(46)21-27-6-2-3-8-28(27)36/h2-10,19,22,25H,11-18,20-21H2,1H3
• InChIKey: COJIAQLUGHJATQ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.69
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(3-methylphenyl)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-(3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428463) is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is Cc1cccc(C2CCN(c3nc(C(F)(F)F)c(C(=O)Cc4ccc(N5CCN(C(=O)Cc6ccccc6F)CC5)nc4)o3)CC2)c1.

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

The InChIKey is COJIAQLUGHJATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N5O3/c1-23-5-4-7-26(19-23)25-11-13-44(14-12-25)34-41-33(35(37,38)39)32(47-34)29(45)20-24-9-10-30(40-22-24)42-15-17-43(18-16-42)31(46)21-27-6-2-3-8-28(27)36/h2-10,19,22,25H,11-18,20-21H2,1H3.

What are the key properties of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(3-methylphenyl)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-(3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 649.69 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).