(2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide

C14H13F3N2O3 — CID 98361877

IUPAC(2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide
SMILESCNC(=O)[C@H](C#N)C(=O)[C@@H](C)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O3/c1-8(12(20)9(7-18)13(21)19-2)22-11-6-4-3-5-10(11)14(15,16)17/h3-6,8-9H,1-2H3,(H,19,21)/t8-,9-/m1/s1
InChIKeyZMFPCGWJAZLGNR-RKDXNWHRSA-N
MW314.26 g/mol
LogP1.93
Rot. Bonds5

About (2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide

(2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide (PubChem CID 98361877) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is (2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide.

Molecular Properties

Compound Name(2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide
PubChem CID98361877
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name(2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide
SMILESCNC(=O)[C@H](C#N)C(=O)[C@@H](C)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O3/c1-8(12(20)9(7-18)13(21)19-2)22-11-6-4-3-5-10(11)14(15,16)17/h3-6,8-9H,1-2H3,(H,19,21)/t8-,9-/m1/s1
InChIKeyZMFPCGWJAZLGNR-RKDXNWHRSA-N
XLogP1.93
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-2-cyano-3-oxo-N-propyl-4-[2-(trifluoromethyl)phenoxy]pentanamide
CID 98132560
(2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide
CID 98360417
(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
CID 119238412
1-[4-(methylamino)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119562344
(2R)-N-(4,5-dicyano-1H-imidazol-2-yl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 95298813
N-[2-(ethylamino)ethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide;hydrochloride
CID 119507555
(2S)-N-(1-methylpyrazol-3-yl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 95328097
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 119570702
2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
CID 119254881
1-[2-(trifluoromethyl)phenoxy]ethyl acetate
CID 69255536
methyl 3-[2-(trifluoromethyl)phenoxy]butanoate
CID 43536036
(2S)-N-(2,5-dimethylpyrazol-3-yl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 95284436

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide?
The IUPAC name of (2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide (CID 98361877) is (2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide.
What is the SMILES notation for (2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide?
The canonical SMILES for (2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide is CNC(=O)[C@H](C#N)C(=O)[C@@H](C)Oc1ccccc1C(F)(F)F.
What is the InChIKey of (2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide?
The InChIKey is ZMFPCGWJAZLGNR-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-8(12(20)9(7-18)13(21)19-2)22-11-6-4-3-5-10(11)14(15,16)17/h3-6,8-9H,1-2H3,(H,19,21)/t8-,9-/m1/s1.
What are the key properties of (2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide?
(2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide has a molecular weight of 314.26 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide is sourced from PubChem (CID 98361877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).