(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C19H15F3N2O — CID 2426622

IUPAC(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H15F3N2O/c1-13(15-5-3-2-4-6-15)24-18(25)16(12-23)11-14-7-9-17(10-8-14)19(20,21)22/h2-11,13H,1H3,(H,24,25)/b16-11+/t13-/m0/s1
InChIKeyORRNCMAPQFSPTN-XDUBLRSXSA-N
MW344.34 g/mol
LogP4.49
Rot. Bonds4

About (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 2426622) has the molecular formula C19H15F3N2O and a molecular weight of 344.34 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID2426622
Molecular FormulaC19H15F3N2O
Molecular Weight344.34 g/mol
Exact Mass344.11
IUPAC Name(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H15F3N2O/c1-13(15-5-3-2-4-6-15)24-18(25)16(12-23)11-14-7-9-17(10-8-14)19(20,21)22/h2-11,13H,1H3,(H,24,25)/b16-11+/t13-/m0/s1
InChIKeyORRNCMAPQFSPTN-XDUBLRSXSA-N
XLogP4.49
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10127183
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10194634
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216510
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216511
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288162
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288163
(2E)-3-phenyl-N-(1-phenylethyl)prop-2-enamide
CID 5720182
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 7530469
N-[1-(4-ethylphenyl)ethyl]-4-fluorobenzamide
CID 3693136
(E,E)-2-(benzylaminocarbonyl)-3-styrylacrylonitrile
CID 5835419

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 2426622) is (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C/c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ORRNCMAPQFSPTN-XDUBLRSXSA-N. The full InChI is InChI=1S/C19H15F3N2O/c1-13(15-5-3-2-4-6-15)24-18(25)16(12-23)11-14-7-9-17(10-8-14)19(20,21)22/h2-11,13H,1H3,(H,24,25)/b16-11+/t13-/m0/s1.
What are the key properties of (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 344.34 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 2426622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).