5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide

C29H28F10N4O3S — CID 89366109

About 5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide

5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide (PubChem CID 89366109) has the molecular formula C29H28F10N4O3S and a molecular weight of 702.62 g/mol. Its IUPAC name is 5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: 5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
• PubChem CID: 89366109
• Molecular Formula: C29H28F10N4O3S
• Molecular Weight: 702.62 g/mol
• Exact Mass: 702.17
• IUPAC Name: 5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
• SMILES: C/N=C(\NOC)c1cc(F)c(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCC(C(F)(F)F)CC2)cc1OCC(F)(F)F
• InChI: InChI=1S/C29H28F10N4O3S/c1-40-25(42-44-2)19-11-20(30)23(12-22(19)46-15-27(31,32)33)45-14-24-21(13-43-9-7-18(8-10-43)29(37,38)39)41-26(47-24)16-3-5-17(6-4-16)28(34,35)36/h3-6,11-12,18H,7-10,13-15H2,1-2H3,(H,40,42)
• InChIKey: HKNQKCNCABVBOI-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 68.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.62
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?

The IUPAC name of 5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide (CID 89366109) is 5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide.

What is the SMILES notation for 5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?

The canonical SMILES for 5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide is C/N=C(\NOC)c1cc(F)c(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCC(C(F)(F)F)CC2)cc1OCC(F)(F)F.

What is the InChIKey of 5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?

The InChIKey is HKNQKCNCABVBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F10N4O3S/c1-40-25(42-44-2)19-11-20(30)23(12-22(19)46-15-27(31,32)33)45-14-24-21(13-43-9-7-18(8-10-43)29(37,38)39)41-26(47-24)16-3-5-17(6-4-16)28(34,35)36/h3-6,11-12,18H,7-10,13-15H2,1-2H3,(H,40,42).

What are the key properties of 5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?

5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide has a molecular weight of 702.62 g/mol, XLogP of 7.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-methoxy-N'-methyl-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 89366109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).