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

C13H9F3N2O2 — CID 98361673

IUPAC(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide
SMILESC=CCNC(=O)[C@H](C#N)C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H9F3N2O2/c1-2-3-18-13(20)8(6-17)12(19)7-4-9(14)11(16)10(15)5-7/h2,4-5,8H,1,3H2,(H,18,20)/t8-/m1/s1
InChIKeyUGTLHUWANSWINY-MRVPVSSYSA-N
MW282.22 g/mol
LogP1.73
Rot. Bonds5

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

(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide (PubChem CID 98361673) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide
PubChem CID98361673
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide
SMILESC=CCNC(=O)[C@H](C#N)C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H9F3N2O2/c1-2-3-18-13(20)8(6-17)12(19)7-4-9(14)11(16)10(15)5-7/h2,4-5,8H,1,3H2,(H,18,20)/t8-/m1/s1
InChIKeyUGTLHUWANSWINY-MRVPVSSYSA-N
XLogP1.73
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide
CID 98185532
(2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
CID 98142101
(2R)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
CID 98142100
(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide
CID 98347651
(2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
CID 98142107
(2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide
CID 98472195
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide
CID 51117477
N-cyano-3,4,5-trifluorobenzamide
CID 79194594
2-(4-fluorophenyl)-2-hydroxy-N-prop-2-enylacetamide
CID 82126666
(2S)-2-cyano-N-prop-2-enyl-2-pyridin-2-ylacetamide
CID 97253742
(2R)-2-cyano-N-prop-2-enyl-2-pyridin-2-ylacetamide
CID 97253741
4-cyano-4-(3-fluorophenyl)-N-prop-2-enylbutanamide
CID 112515887

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide (CID 98361673) is (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide is C=CCNC(=O)[C@H](C#N)C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide?
The InChIKey is UGTLHUWANSWINY-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c1-2-3-18-13(20)8(6-17)12(19)7-4-9(14)11(16)10(15)5-7/h2,4-5,8H,1,3H2,(H,18,20)/t8-/m1/s1.
What are the key properties of (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide?
(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide has a molecular weight of 282.22 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide is sourced from PubChem (CID 98361673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).