N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide

C17H17F3N2O4S — CID 126852191

IUPACN-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESCC(O)(CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1ccsc1
InChIInChI=1S/C17H17F3N2O4S/c1-16(25,8-11-6-7-27-9-11)10-21-14(23)15(24)22-12-2-4-13(5-3-12)26-17(18,19)20/h2-7,9,25H,8,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyNTOYLAFBNZXFOF-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.70
Rot. Bonds6

About N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide

N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide (PubChem CID 126852191) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide
PubChem CID126852191
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC NameN-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESCC(O)(CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1ccsc1
InChIInChI=1S/C17H17F3N2O4S/c1-16(25,8-11-6-7-27-9-11)10-21-14(23)15(24)22-12-2-4-13(5-3-12)26-17(18,19)20/h2-7,9,25H,8,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyNTOYLAFBNZXFOF-UHFFFAOYSA-N
XLogP2.70
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-acetamidophenyl)-N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)oxamide
CID 126852189
N'-(4-ethylphenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide
CID 90498368
N-(2-methoxy-2-thiophen-3-ylethyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 90584171
N'-(2-cyanophenyl)-N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)oxamide
CID 126852187
N-(2-pyrazol-1-yl-2-thiophen-3-ylethyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 122161523
N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-thiophen-3-ylacetamide
CID 9220607
1-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 126852195
2-methyl-1-(methylamino)-3-thiophen-3-ylpropan-2-ol
CID 66038642
N-[2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 121018502
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 16932665
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(4-methoxyphenyl)oxamide
CID 90605215
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide
CID 71782092

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The IUPAC name of N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide (CID 126852191) is N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide is CC(O)(CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1ccsc1.
What is the InChIKey of N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The InChIKey is NTOYLAFBNZXFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S/c1-16(25,8-11-6-7-27-9-11)10-21-14(23)15(24)22-12-2-4-13(5-3-12)26-17(18,19)20/h2-7,9,25H,8,10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide?
N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide has a molecular weight of 402.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide is sourced from PubChem (CID 126852191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).