N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide

C15H20F3N3O2 — CID 94219164

IUPACN-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCc1ccc([C@@H](CNC(=O)C(=O)NCC(F)(F)F)N(C)C)cc1
InChIInChI=1S/C15H20F3N3O2/c1-10-4-6-11(7-5-10)12(21(2)3)8-19-13(22)14(23)20-9-15(16,17)18/h4-7,12H,8-9H2,1-3H3,(H,19,22)(H,20,23)/t12-/m1/s1
InChIKeyRASCYQWJXOJWIS-GFCCVEGCSA-N
MW331.34 g/mol
LogP1.39
Rot. Bonds5

About N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide

N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 94219164) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide
PubChem CID94219164
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCc1ccc([C@@H](CNC(=O)C(=O)NCC(F)(F)F)N(C)C)cc1
InChIInChI=1S/C15H20F3N3O2/c1-10-4-6-11(7-5-10)12(21(2)3)8-19-13(22)14(23)20-9-15(16,17)18/h4-7,12H,8-9H2,1-3H3,(H,19,22)(H,20,23)/t12-/m1/s1
InChIKeyRASCYQWJXOJWIS-GFCCVEGCSA-N
XLogP1.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methylpropanamide
CID 119859431
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 90581699
1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylurea
CID 94214383
2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 104864899
3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,1-diethylurea
CID 60597801
2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 144745057
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-fluorophenyl)-2-methylpropanamide
CID 110302878
2-amino-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114150555
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 74236464
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-methylbenzamide
CID 7496074
(2R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-propan-2-ylsulfonylpropanamide
CID 94821438
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384851

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide (CID 94219164) is N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide is Cc1ccc([C@@H](CNC(=O)C(=O)NCC(F)(F)F)N(C)C)cc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The InChIKey is RASCYQWJXOJWIS-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-10-4-6-11(7-5-10)12(21(2)3)8-19-13(22)14(23)20-9-15(16,17)18/h4-7,12H,8-9H2,1-3H3,(H,19,22)(H,20,23)/t12-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide?
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 331.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 94219164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).