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

C27H24F10N4O3S — CID 59594698

IUPAC5-fluoro-N'-hydroxy-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
SMILESN/C(=N\O)c1cc(F)c(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCC(C(F)(F)F)CC2)cc1OCC(F)(F)F
InChIInChI=1S/C27H24F10N4O3S/c28-18-9-17(23(38)40-42)20(44-13-25(29,30)31)10-21(18)43-12-22-19(11-41-7-5-16(6-8-41)27(35,36)37)39-24(45-22)14-1-3-15(4-2-14)26(32,33)34/h1-4,9-10,16,42H,5-8,11-13H2,(H2,38,40)
InChIKeyIFCQAAOCRZYPEW-UHFFFAOYSA-N
MW674.56 g/mol
LogP7.36
Rot. Bonds9

About 5-fluoro-N'-hydroxy-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'-hydroxy-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 59594698) has the molecular formula C27H24F10N4O3S and a molecular weight of 674.56 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-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 Name5-fluoro-N'-hydroxy-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 CID59594698
Molecular FormulaC27H24F10N4O3S
Molecular Weight674.56 g/mol
Exact Mass674.14
IUPAC Name5-fluoro-N'-hydroxy-2-(2,2,2-trifluoroethoxy)-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
SMILESN/C(=N\O)c1cc(F)c(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCC(C(F)(F)F)CC2)cc1OCC(F)(F)F
InChIInChI=1S/C27H24F10N4O3S/c28-18-9-17(23(38)40-42)20(44-13-25(29,30)31)10-21(18)43-12-22-19(11-41-7-5-16(6-8-41)27(35,36)37)39-24(45-22)14-1-3-15(4-2-14)26(32,33)34/h1-4,9-10,16,42H,5-8,11-13H2,(H2,38,40)
InChIKeyIFCQAAOCRZYPEW-UHFFFAOYSA-N
XLogP7.36
TPSA93.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.56
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-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'-hydroxy-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 59594698) is 5-fluoro-N'-hydroxy-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'-hydroxy-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'-hydroxy-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 N/C(=N\O)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'-hydroxy-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 IFCQAAOCRZYPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F10N4O3S/c28-18-9-17(23(38)40-42)20(44-13-25(29,30)31)10-21(18)43-12-22-19(11-41-7-5-16(6-8-41)27(35,36)37)39-24(45-22)14-1-3-15(4-2-14)26(32,33)34/h1-4,9-10,16,42H,5-8,11-13H2,(H2,38,40).
What are the key properties of 5-fluoro-N'-hydroxy-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'-hydroxy-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 674.56 g/mol, XLogP of 7.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-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 59594698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).