ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate

C35H36F3N7O5 — CID 67293795

About ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate

ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 67293795) has the molecular formula C35H36F3N7O5 and a molecular weight of 691.71 g/mol. Its IUPAC name is ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate
• PubChem CID: 67293795
• Molecular Formula: C35H36F3N7O5
• Molecular Weight: 691.71 g/mol
• Exact Mass: 691.27
• IUPAC Name: ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)N2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1
• InChI: InChI=1S/C35H36F3N7O5/c1-2-49-32(47)25-9-6-10-26(21-25)41-33(48)44-19-17-43(18-20-44)28-12-11-27(22-39-28)40-31(46)29-30(35(36,37)38)42-34(50-29)45-15-13-24(14-16-45)23-7-4-3-5-8-23/h3-12,21-22,24H,2,13-20H2,1H3,(H,40,46)(H,41,48)
• InChIKey: WJZAEHIKUROHOX-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 133.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.71
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate?

The IUPAC name of ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate (CID 67293795) is ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1.

What is the InChIKey of ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate?

The InChIKey is WJZAEHIKUROHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O5/c1-2-49-32(47)25-9-6-10-26(21-25)41-33(48)44-19-17-43(18-20-44)28-12-11-27(22-39-28)40-31(46)29-30(35(36,37)38)42-34(50-29)45-15-13-24(14-16-45)23-7-4-3-5-8-23/h3-12,21-22,24H,2,13-20H2,1H3,(H,40,46)(H,41,48).

What are the key properties of ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate?

ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 691.71 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 67293795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).