N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide

C20H21F3N2O3 — CID 52992708

IUPACN-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESCC(O)(CCc1ccccc1)CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3/c1-19(28,11-10-14-6-3-2-4-7-14)13-24-17(26)18(27)25-16-9-5-8-15(12-16)20(21,22)23/h2-9,12,28H,10-11,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyJLFRKHBYFOANNQ-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.14
Rot. Bonds6

About N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide

N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 52992708) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID52992708
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC NameN-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESCC(O)(CCc1ccccc1)CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3/c1-19(28,11-10-14-6-3-2-4-7-14)13-24-17(26)18(27)25-16-9-5-8-15(12-16)20(21,22)23/h2-9,12,28H,10-11,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyJLFRKHBYFOANNQ-UHFFFAOYSA-N
XLogP3.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide (CID 52992708) is N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide is CC(O)(CCc1ccccc1)CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is JLFRKHBYFOANNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-19(28,11-10-14-6-3-2-4-7-14)13-24-17(26)18(27)25-16-9-5-8-15(12-16)20(21,22)23/h2-9,12,28H,10-11,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide?
N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 394.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 52992708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).