4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate

C29H29F3N4O7 — CID 86710298

About 4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 86710298) has the molecular formula C29H29F3N4O7 and a molecular weight of 602.57 g/mol. Its IUPAC name is 4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate
• PubChem CID: 86710298
• Molecular Formula: C29H29F3N4O7
• Molecular Weight: 602.57 g/mol
• Exact Mass: 602.20
• IUPAC Name: 4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)ON=C(N)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1
• InChI: InChI=1S/C29H29F3N4O7/c1-39-26(37)18-8-10-19(11-9-18)27(38)43-35-28(33)36-14-12-20(13-15-36)40-16-22-24(34-42-25(22)17-6-7-17)21-4-2-3-5-23(21)41-29(30,31)32/h2-5,8-11,17,20H,6-7,12-16H2,1H3,(H2,33,35)
• InChIKey: KXSDUSIHMYRJEV-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 138.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.57
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate (CID 86710298) is 4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)ON=C(N)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1.

What is the InChIKey of 4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate?

The InChIKey is KXSDUSIHMYRJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O7/c1-39-26(37)18-8-10-19(11-9-18)27(38)43-35-28(33)36-14-12-20(13-15-36)40-16-22-24(34-42-25(22)17-6-7-17)21-4-2-3-5-23(21)41-29(30,31)32/h2-5,8-11,17,20H,6-7,12-16H2,1H3,(H2,33,35).

What are the key properties of 4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate?

4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 602.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 86710298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).