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

C35H35F4N5O5 — CID 67391188

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

methyl 4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate (PubChem CID 67391188) has the molecular formula C35H35F4N5O5 and a molecular weight of 681.69 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
• PubChem CID: 67391188
• Molecular Formula: C35H35F4N5O5
• Molecular Weight: 681.69 g/mol
• Exact Mass: 681.26
• IUPAC Name: methyl 4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
• SMILES: COC(=O)c1ccc(F)c(OCC2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1
• InChI: InChI=1S/C35H35F4N5O5/c1-47-33(46)25-7-9-27(36)28(19-25)48-21-22-11-15-43(16-12-22)29-10-8-26(20-40-29)41-32(45)30-31(35(37,38)39)42-34(49-30)44-17-13-24(14-18-44)23-5-3-2-4-6-23/h2-10,19-20,22,24H,11-18,21H2,1H3,(H,41,45)
• InChIKey: NEEFIOPMJZDHCN-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 110.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.69
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate (CID 67391188) is methyl 4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate.

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

The canonical SMILES for methyl 4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate is COC(=O)c1ccc(F)c(OCC2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1.

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

The InChIKey is NEEFIOPMJZDHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N5O5/c1-47-33(46)25-7-9-27(36)28(19-25)48-21-22-11-15-43(16-12-22)29-10-8-26(20-40-29)41-32(45)30-31(35(37,38)39)42-34(49-30)44-17-13-24(14-18-44)23-5-3-2-4-6-23/h2-10,19-20,22,24H,11-18,21H2,1H3,(H,41,45).

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

methyl 4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate has a molecular weight of 681.69 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 67391188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).