(2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide

C21H28F3NO2 — CID 19892304

IUPAC(2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide
SMILESCC(C)CNC(=O)/C=C/C=C/CCCCOCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3NO2/c1-17(2)15-25-20(26)12-7-5-3-4-6-8-13-27-16-18-10-9-11-19(14-18)21(22,23)24/h3,5,7,9-12,14,17H,4,6,8,13,15-16H2,1-2H3,(H,25,26)/b5-3+,12-7+
InChIKeyKTACSMXDFAIENH-PPRDQHCASA-N
MW383.45 g/mol
LogP5.28
Rot. Bonds11

About (2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide

(2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide (PubChem CID 19892304) has the molecular formula C21H28F3NO2 and a molecular weight of 383.45 g/mol. Its IUPAC name is (2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide
PubChem CID19892304
Molecular FormulaC21H28F3NO2
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Name(2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide
SMILESCC(C)CNC(=O)/C=C/C=C/CCCCOCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3NO2/c1-17(2)15-25-20(26)12-7-5-3-4-6-8-13-27-16-18-10-9-11-19(14-18)21(22,23)24/h3,5,7,9-12,14,17H,4,6,8,13,15-16H2,1-2H3,(H,25,26)/b5-3+,12-7+
InChIKeyKTACSMXDFAIENH-PPRDQHCASA-N
XLogP5.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4R)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate
CID 71729105
Fumaric acid, monoamide, N-allyl-, pentafluorobenzyl ester
CID 91727502
2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide
CID 10522461
benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate
CID 135043127
Benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 162407879
benzyl N-[(E,1S)-1-isobutyl-4-(methylamino)-4-oxo-but-2-enyl]carbamate
CID 71598175
(2R)-2-methyl-N-(2-methylpropyl)-3-phenylmethoxypropanamide
CID 139253866
ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate
CID 71729106
(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 15766804
(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 15766805
(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,5-dimethyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 15766806
(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-ethyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 15766807

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide?
The IUPAC name of (2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide (CID 19892304) is (2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide is CC(C)CNC(=O)/C=C/C=C/CCCCOCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide?
The InChIKey is KTACSMXDFAIENH-PPRDQHCASA-N. The full InChI is InChI=1S/C21H28F3NO2/c1-17(2)15-25-20(26)12-7-5-3-4-6-8-13-27-16-18-10-9-11-19(14-18)21(22,23)24/h3,5,7,9-12,14,17H,4,6,8,13,15-16H2,1-2H3,(H,25,26)/b5-3+,12-7+.
What are the key properties of (2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide?
(2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide has a molecular weight of 383.45 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(2-methylpropyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide is sourced from PubChem (CID 19892304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).