(E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide

C21H18F3N3O2 — CID 46677938

IUPAC(E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C/c2cccc(NC(=O)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C21H18F3N3O2/c1-12-7-13(2)18(14(3)8-12)27-19(28)16(11-25)9-15-5-4-6-17(10-15)26-20(29)21(22,23)24/h4-10H,1-3H3,(H,26,29)(H,27,28)/b16-9+
InChIKeyAFEDUQVCGAOHJQ-CXUHLZMHSA-N
MW401.39 g/mol
LogP4.66
Rot. Bonds4

About (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide

(E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 46677938) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID46677938
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C/c2cccc(NC(=O)C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C21H18F3N3O2/c1-12-7-13(2)18(14(3)8-12)27-19(28)16(11-25)9-15-5-4-6-17(10-15)26-20(29)21(22,23)24/h4-10H,1-3H3,(H,26,29)(H,27,28)/b16-9+
InChIKeyAFEDUQVCGAOHJQ-CXUHLZMHSA-N
XLogP4.66
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 46677889
propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate
CID 46677880
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 55480055
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 126235573
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 60593610
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
(E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 8862623
(E)-3-(2-chlorophenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7967386
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 17279952
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 46677938) is (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C(C#N)=C/c2cccc(NC(=O)C(F)(F)F)c2)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is AFEDUQVCGAOHJQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-12-7-13(2)18(14(3)8-12)27-19(28)16(11-25)9-15-5-4-6-17(10-15)26-20(29)21(22,23)24/h4-10H,1-3H3,(H,26,29)(H,27,28)/b16-9+.
What are the key properties of (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 401.39 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 46677938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).