methyl 3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate

C35H36F3N5O5 — CID 57485460

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

methyl 3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate (PubChem CID 57485460) has the molecular formula C35H36F3N5O5 and a molecular weight of 663.70 g/mol. Its IUPAC name is methyl 3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate
• PubChem CID: 57485460
• Molecular Formula: C35H36F3N5O5
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.27
• IUPAC Name: methyl 3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate
• SMILES: COC(=O)c1cccc(COC2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1
• InChI: InChI=1S/C35H36F3N5O5/c1-46-33(45)26-9-5-6-23(20-26)22-47-28-14-18-42(19-15-28)29-11-10-27(21-39-29)40-32(44)30-31(35(36,37)38)41-34(48-30)43-16-12-25(13-17-43)24-7-3-2-4-8-24/h2-11,20-21,25,28H,12-19,22H2,1H3,(H,40,44)
• InChIKey: URCPJZHOVDTJBE-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 110.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate (CID 57485460) is methyl 3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate.

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

The canonical SMILES for methyl 3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate is COC(=O)c1cccc(COC2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1.

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

The InChIKey is URCPJZHOVDTJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O5/c1-46-33(45)26-9-5-6-23(20-26)22-47-28-14-18-42(19-15-28)29-11-10-27(21-39-29)40-32(44)30-31(35(36,37)38)41-34(48-30)43-16-12-25(13-17-43)24-7-3-2-4-8-24/h2-11,20-21,25,28H,12-19,22H2,1H3,(H,40,44).

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

methyl 3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate has a molecular weight of 663.70 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate is sourced from PubChem (CID 57485460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).