methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate

C36H36F3N5O5 — CID 58428799

About methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate

methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate (PubChem CID 58428799) has the molecular formula C36H36F3N5O5 and a molecular weight of 675.71 g/mol. Its IUPAC name is methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate
• PubChem CID: 58428799
• Molecular Formula: C36H36F3N5O5
• Molecular Weight: 675.71 g/mol
• Exact Mass: 675.27
• IUPAC Name: methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate
• SMILES: COC(=O)c1ccc(CC(=O)N2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)cc1
• InChI: InChI=1S/C36H36F3N5O5/c1-48-34(47)28-10-7-24(8-11-28)22-31(46)43-19-17-42(18-20-43)30-12-9-25(23-40-30)21-29(45)32-33(36(37,38)39)41-35(49-32)44-15-13-27(14-16-44)26-5-3-2-4-6-26/h2-12,23,27H,13-22H2,1H3
• InChIKey: TWEDGZAOPNMOFI-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 109.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.71
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate?

The IUPAC name of methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate (CID 58428799) is methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate.

What is the SMILES notation for methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate?

The canonical SMILES for methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate is COC(=O)c1ccc(CC(=O)N2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)cc1.

What is the InChIKey of methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate?

The InChIKey is TWEDGZAOPNMOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N5O5/c1-48-34(47)28-10-7-24(8-11-28)22-31(46)43-19-17-42(18-20-43)30-12-9-25(23-40-30)21-29(45)32-33(36(37,38)39)41-35(49-32)44-15-13-27(14-16-44)26-5-3-2-4-6-26/h2-12,23,27H,13-22H2,1H3.

What are the key properties of methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate?

methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate has a molecular weight of 675.71 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate is sourced from PubChem (CID 58428799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).