N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide

C14H18F3N3O3 — CID 90581699

IUPACN-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCN(C)c1ccc(C(O)CNC(=O)C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H18F3N3O3/c1-20(2)10-5-3-9(4-6-10)11(21)7-18-12(22)13(23)19-8-14(15,16)17/h3-6,11,21H,7-8H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyVBOKMQTVHYHNDW-UHFFFAOYSA-N
MW333.31 g/mol
LogP0.58
Rot. Bonds5

About N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide

N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 90581699) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide
PubChem CID90581699
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCN(C)c1ccc(C(O)CNC(=O)C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H18F3N3O3/c1-20(2)10-5-3-9(4-6-10)11(21)7-18-12(22)13(23)19-8-14(15,16)17/h3-6,11,21H,7-8H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyVBOKMQTVHYHNDW-UHFFFAOYSA-N
XLogP0.58
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N-(2-methylpropyl)oxamide
CID 90581629
N'-cycloheptyl-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 90581640
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 94219164
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 90581652
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 97106034
N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 97042537
N-[2-(dimethylamino)ethyl]-N'-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]oxamide
CID 90534932
2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]acetic acid
CID 82315419
N'-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(2-methylpropyl)oxamide
CID 90534872
N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 71803739
N'-(2,5-dimethoxyphenyl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 90581690
1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90581736

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide (CID 90581699) is N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide is CN(C)c1ccc(C(O)CNC(=O)C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The InChIKey is VBOKMQTVHYHNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-20(2)10-5-3-9(4-6-10)11(21)7-18-12(22)13(23)19-8-14(15,16)17/h3-6,11,21H,7-8H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide?
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 333.31 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 90581699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).