(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide

C20H17F3N2O4 — CID 98797706

IUPAC(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)cc(OC)c1
InChIInChI=1S/C20H17F3N2O4/c1-27-16-7-13(8-17(10-16)28-2)3-6-19(26)25-15-4-5-18(14(9-15)11-24)29-12-20(21,22)23/h3-10H,12H2,1-2H3,(H,25,26)/b6-3+
InChIKeyKRNLUNOEUBLAND-ZZXKWVIFSA-N
MW406.36 g/mol
LogP4.17
Rot. Bonds7

About (E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 98797706) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is (E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
PubChem CID98797706
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)cc(OC)c1
InChIInChI=1S/C20H17F3N2O4/c1-27-16-7-13(8-17(10-16)28-2)3-6-19(26)25-15-4-5-18(14(9-15)11-24)29-12-20(21,22)23/h3-10H,12H2,1-2H3,(H,25,26)/b6-3+
InChIKeyKRNLUNOEUBLAND-ZZXKWVIFSA-N
XLogP4.17
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55711743
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 55710955
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dimethoxybenzamide
CID 55710580
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide
CID 46467441
(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134131212
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 95168025
(E)-3-(3,5-dimethoxyphenyl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
CID 46568433
(E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 26664640
methyl 4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 26274205
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 55710758
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55710835
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 46470379

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide (CID 98797706) is (E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)cc(OC)c1.
What is the InChIKey of (E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is KRNLUNOEUBLAND-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-27-16-7-13(8-17(10-16)28-2)3-6-19(26)25-15-4-5-18(14(9-15)11-24)29-12-20(21,22)23/h3-10H,12H2,1-2H3,(H,25,26)/b6-3+.
What are the key properties of (E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 406.36 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 98797706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).