(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide

C26H27F3N2O3 — CID 6144697

IUPAC(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NC2CCCCC2C)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O3/c1-17-6-3-4-9-22(17)31-25(32)20(15-30)12-18-10-11-23(24(14-18)33-2)34-16-19-7-5-8-21(13-19)26(27,28)29/h5,7-8,10-14,17,22H,3-4,6,9,16H2,1-2H3,(H,31,32)/b20-12+
InChIKeyCVEPLCGGEHYSOL-UDWIEESQSA-N
MW472.51 g/mol
LogP5.89
Rot. Bonds7

About (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide

(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide (PubChem CID 6144697) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
PubChem CID6144697
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NC2CCCCC2C)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O3/c1-17-6-3-4-9-22(17)31-25(32)20(15-30)12-18-10-11-23(24(14-18)33-2)34-16-19-7-5-8-21(13-19)26(27,28)29/h5,7-8,10-14,17,22H,3-4,6,9,16H2,1-2H3,(H,31,32)/b20-12+
InChIKeyCVEPLCGGEHYSOL-UDWIEESQSA-N
XLogP5.89
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 29154557
(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 29037178
(E)-2-benzoyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 6174511
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 17279952
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333873
[4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate
CID 7024136
2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide
CID 3250792
prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 43012175
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7040801
(E)-2-cyano-3-(3-methoxy-4-methylphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 5349950

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide (CID 6144697) is (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)NC2CCCCC2C)ccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide?
The InChIKey is CVEPLCGGEHYSOL-UDWIEESQSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-17-6-3-4-9-22(17)31-25(32)20(15-30)12-18-10-11-23(24(14-18)33-2)34-16-19-7-5-8-21(13-19)26(27,28)29/h5,7-8,10-14,17,22H,3-4,6,9,16H2,1-2H3,(H,31,32)/b20-12+.
What are the key properties of (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide?
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide has a molecular weight of 472.51 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 6144697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).