N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide

C18H12F5N3O4S — CID 142423266

IUPACN-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide
SMILESO=C(C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)s1)OCC(F)F)c1ccccc1
InChIInChI=1S/C18H12F5N3O4S/c19-13(20)9-29-26(16(28)14(27)10-4-2-1-3-5-10)8-11-6-7-12(31-11)15-24-17(30-25-15)18(21,22)23/h1-7,13H,8-9H2
InChIKeyKTWJFAVYAIOAKG-UHFFFAOYSA-N
MW461.37 g/mol
LogP4.23
Rot. Bonds8

About N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide

N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide (PubChem CID 142423266) has the molecular formula C18H12F5N3O4S and a molecular weight of 461.37 g/mol. Its IUPAC name is N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide
PubChem CID142423266
Molecular FormulaC18H12F5N3O4S
Molecular Weight461.37 g/mol
Exact Mass461.05
IUPAC NameN-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide
SMILESO=C(C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)s1)OCC(F)F)c1ccccc1
InChIInChI=1S/C18H12F5N3O4S/c19-13(20)9-29-26(16(28)14(27)10-4-2-1-3-5-10)8-11-6-7-12(31-11)15-24-17(30-25-15)18(21,22)23/h1-7,13H,8-9H2
InChIKeyKTWJFAVYAIOAKG-UHFFFAOYSA-N
XLogP4.23
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]propanamide
CID 142423273
N-methyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide
CID 142423214
N'-methyl-N'-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]oxamide
CID 146662686
N'-propan-2-yl-N'-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]oxamide
CID 142423267
3-[5-(bromomethyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135318835
N-pyridin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridin-2-amine
CID 153337946
2-methyl-N-propan-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]butanamide
CID 142423333
N-propan-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide
CID 142423345
N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]methanesulfonamide
CID 142423341
benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate
CID 146293267
1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea
CID 142423437
1-propan-2-yl-3-prop-2-ynyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea
CID 142423165

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide (CID 142423266) is N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide is O=C(C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)s1)OCC(F)F)c1ccccc1.
What is the InChIKey of N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide?
The InChIKey is KTWJFAVYAIOAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O4S/c19-13(20)9-29-26(16(28)14(27)10-4-2-1-3-5-10)8-11-6-7-12(31-11)15-24-17(30-25-15)18(21,22)23/h1-7,13H,8-9H2.
What are the key properties of N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide?
N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide has a molecular weight of 461.37 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethoxy)-2-oxo-2-phenyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 142423266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).