(2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide

C16H17F3N2O3 — CID 98463828

IUPAC(2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide
SMILESCCO[C@@H](CC)C(=O)[C@H](C#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c1-3-13(24-4-2)14(22)10(9-20)15(23)21-12-8-6-5-7-11(12)16(17,18)19/h5-8,10,13H,3-4H2,1-2H3,(H,21,23)/t10-,13-/m0/s1
InChIKeyCIMAQCRPKRHOJQ-GWCFXTLKSA-N
MW342.32 g/mol
LogP3.17
Rot. Bonds7

About (2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide

(2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide (PubChem CID 98463828) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is (2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide.

Molecular Properties

Compound Name(2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide
PubChem CID98463828
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name(2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide
SMILESCCO[C@@H](CC)C(=O)[C@H](C#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c1-3-13(24-4-2)14(22)10(9-20)15(23)21-12-8-6-5-7-11(12)16(17,18)19/h5-8,10,13H,3-4H2,1-2H3,(H,21,23)/t10-,13-/m0/s1
InChIKeyCIMAQCRPKRHOJQ-GWCFXTLKSA-N
XLogP3.17
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R)-2-cyano-3-oxo-N-propyl-4-[2-(trifluoromethyl)phenoxy]pentanamide
CID 98132560
(2S)-2-amino-3-methyl-N-[2-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 52986036
3-(ethylamino)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 62853226
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
(2S)-2-(2,5-dimethylphenoxy)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 28570801
(2S)-2-ethyl-N-[2-(trifluoromethyl)phenyl]hexanamide
CID 7321292
3-(aminomethyl)-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81071261
(2S)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 100561674
(2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide
CID 98361877
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide?
The IUPAC name of (2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide (CID 98463828) is (2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide.
What is the SMILES notation for (2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide?
The canonical SMILES for (2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide is CCO[C@@H](CC)C(=O)[C@H](C#N)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide?
The InChIKey is CIMAQCRPKRHOJQ-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-3-13(24-4-2)14(22)10(9-20)15(23)21-12-8-6-5-7-11(12)16(17,18)19/h5-8,10,13H,3-4H2,1-2H3,(H,21,23)/t10-,13-/m0/s1.
What are the key properties of (2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide?
(2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide has a molecular weight of 342.32 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-cyano-4-ethoxy-3-oxo-N-[2-(trifluoromethyl)phenyl]hexanamide is sourced from PubChem (CID 98463828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).