4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide

C26H25F5N4O4 — CID 164566670

About 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide

4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 164566670) has the molecular formula C26H25F5N4O4 and a molecular weight of 552.50 g/mol. Its IUPAC name is 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 164566670
• Molecular Formula: C26H25F5N4O4
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.18
• IUPAC Name: 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide
• SMILES: N/C(=N\O)c1ccc(N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)C(F)(F)C2)cc1
• InChI: InChI=1S/C26H25F5N4O4/c27-25(28)14-35(17-9-7-16(8-10-17)24(32)33-36)12-11-21(25)37-13-19-22(34-39-23(19)15-5-6-15)18-3-1-2-4-20(18)38-26(29,30)31/h1-4,7-10,15,21,36H,5-6,11-14H2,(H2,32,33)
• InChIKey: KQXNHAAFIBYSGW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide (CID 164566670) is 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)C(F)(F)C2)cc1.

What is the InChIKey of 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide?

The InChIKey is KQXNHAAFIBYSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N4O4/c27-25(28)14-35(17-9-7-16(8-10-17)24(32)33-36)12-11-21(25)37-13-19-22(34-39-23(19)15-5-6-15)18-3-1-2-4-20(18)38-26(29,30)31/h1-4,7-10,15,21,36H,5-6,11-14H2,(H2,32,33).

What are the key properties of 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide?

4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 552.50 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 164566670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).