(2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide

C17H11F3N2O3 — CID 98142107

IUPAC(2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C#N)C(=O)c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C17H11F3N2O3/c1-25-11-4-2-10(3-5-11)22-17(24)12(8-21)16(23)9-6-13(18)15(20)14(19)7-9/h2-7,12H,1H3,(H,22,24)/t12-/m1/s1
InChIKeyWYPYSFRJGXDFKC-GFCCVEGCSA-N
MW348.28 g/mol
LogP3.07
Rot. Bonds5

About (2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide

(2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide (PubChem CID 98142107) has the molecular formula C17H11F3N2O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is (2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
PubChem CID98142107
Molecular FormulaC17H11F3N2O3
Molecular Weight348.28 g/mol
Exact Mass348.07
IUPAC Name(2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C#N)C(=O)c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C17H11F3N2O3/c1-25-11-4-2-10(3-5-11)22-17(24)12(8-21)16(23)9-6-13(18)15(20)14(19)7-9/h2-7,12H,1H3,(H,22,24)/t12-/m1/s1
InChIKeyWYPYSFRJGXDFKC-GFCCVEGCSA-N
XLogP3.07
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 87012140
(2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
CID 98142098
3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide
CID 166183942
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 98449975
2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 51086382
2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 78895490
2-cyano-3-[5-(methoxymethyl)furan-2-yl]-N-(4-methoxyphenyl)-3-oxopropanamide
CID 78895491
(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide
CID 98361673
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide
CID 47052896
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide (CID 98142107) is (2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide is COc1ccc(NC(=O)[C@H](C#N)C(=O)c2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of (2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide?
The InChIKey is WYPYSFRJGXDFKC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H11F3N2O3/c1-25-11-4-2-10(3-5-11)22-17(24)12(8-21)16(23)9-6-13(18)15(20)14(19)7-9/h2-7,12H,1H3,(H,22,24)/t12-/m1/s1.
What are the key properties of (2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide?
(2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide has a molecular weight of 348.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide is sourced from PubChem (CID 98142107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).