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

C26H24F8N4O3S — CID 59594677

IUPAC2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCC(C(F)(F)F)CC2)cc1OC(F)F
InChIInChI=1S/C26H24F8N4O3S/c27-24(28)41-20-11-17(5-6-18(20)22(35)37-39)40-13-21-19(12-38-9-7-16(8-10-38)26(32,33)34)36-23(42-21)14-1-3-15(4-2-14)25(29,30)31/h1-6,11,16,24,39H,7-10,12-13H2,(H2,35,37)
InChIKeyUFGNVSSMYJBLJM-UHFFFAOYSA-N
MW624.55 g/mol
LogP6.88
Rot. Bonds9

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

2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide (PubChem CID 59594677) has the molecular formula C26H24F8N4O3S and a molecular weight of 624.55 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
PubChem CID59594677
Molecular FormulaC26H24F8N4O3S
Molecular Weight624.55 g/mol
Exact Mass624.14
IUPAC Name2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCC(C(F)(F)F)CC2)cc1OC(F)F
InChIInChI=1S/C26H24F8N4O3S/c27-24(28)41-20-11-17(5-6-18(20)22(35)37-39)40-13-21-19(12-38-9-7-16(8-10-38)26(32,33)34)36-23(42-21)14-1-3-15(4-2-14)25(29,30)31/h1-6,11,16,24,39H,7-10,12-13H2,(H2,35,37)
InChIKeyUFGNVSSMYJBLJM-UHFFFAOYSA-N
XLogP6.88
TPSA93.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 56.88
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 2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?
The IUPAC name of 2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide (CID 59594677) is 2-(difluoromethoxy)-N'-hydroxy-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 2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?
The canonical SMILES for 2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide is N/C(=N\O)c1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCC(C(F)(F)F)CC2)cc1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?
The InChIKey is UFGNVSSMYJBLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F8N4O3S/c27-24(28)41-20-11-17(5-6-18(20)22(35)37-39)40-13-21-19(12-38-9-7-16(8-10-38)26(32,33)34)36-23(42-21)14-1-3-15(4-2-14)25(29,30)31/h1-6,11,16,24,39H,7-10,12-13H2,(H2,35,37).
What are the key properties of 2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?
2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide has a molecular weight of 624.55 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N'-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 59594677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).