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

C18H10Cl2F3N3O2 — CID 55480055

IUPAC(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(NC(=O)C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H10Cl2F3N3O2/c19-12-4-5-15(14(20)8-12)26-16(27)11(9-24)6-10-2-1-3-13(7-10)25-17(28)18(21,22)23/h1-8H,(H,25,28)(H,26,27)/b11-6+
InChIKeyGAAFVWHNKXHQHX-IZZDOVSWSA-N
MW428.20 g/mol
LogP5.04
Rot. Bonds4

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

(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide (PubChem CID 55480055) has the molecular formula C18H10Cl2F3N3O2 and a molecular weight of 428.20 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
PubChem CID55480055
Molecular FormulaC18H10Cl2F3N3O2
Molecular Weight428.20 g/mol
Exact Mass427.01
IUPAC Name(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(NC(=O)C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H10Cl2F3N3O2/c19-12-4-5-15(14(20)8-12)26-16(27)11(9-24)6-10-2-1-3-13(7-10)25-17(28)18(21,22)23/h1-8H,(H,25,28)(H,26,27)/b11-6+
InChIKeyGAAFVWHNKXHQHX-IZZDOVSWSA-N
XLogP5.04
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.20
LogP ≤ 55.04
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'}

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Related Compounds

(E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 46677938
(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
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7801437
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 86877769
2-cyano-N-(2,4-dichlorophenyl)-3-(2-iodophenyl)prop-2-enamide
CID 5034082
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 35728453
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828832
2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 4565061
(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7967210

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide (CID 55480055) is (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide is N#C/C(=C\c1cccc(NC(=O)C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide?
The InChIKey is GAAFVWHNKXHQHX-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H10Cl2F3N3O2/c19-12-4-5-15(14(20)8-12)26-16(27)11(9-24)6-10-2-1-3-13(7-10)25-17(28)18(21,22)23/h1-8H,(H,25,28)(H,26,27)/b11-6+.
What are the key properties of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide?
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide has a molecular weight of 428.20 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 55480055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).