(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide

C25H32F7NO2 — CID 19801154

IUPAC(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
SMILESCC(/C=C/CCCCCCOCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=C(\F)C(=O)NCC(C)C
InChIInChI=1S/C25H32F7NO2/c1-17(2)15-33-23(34)22(26)18(3)10-8-6-4-5-7-9-11-35-16-19-12-20(24(27,28)29)14-21(13-19)25(30,31)32/h8,10,12-14,17H,4-7,9,11,15-16H2,1-3H3,(H,33,34)/b10-8+,22-18+
InChIKeyZHXCHVWSVREDSI-MAXNKCSYSA-N
MW511.52 g/mol
LogP7.76
Rot. Bonds13

About (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide

(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide (PubChem CID 19801154) has the molecular formula C25H32F7NO2 and a molecular weight of 511.52 g/mol. Its IUPAC name is (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
PubChem CID19801154
Molecular FormulaC25H32F7NO2
Molecular Weight511.52 g/mol
Exact Mass511.23
IUPAC Name(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
SMILESCC(/C=C/CCCCCCOCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=C(\F)C(=O)NCC(C)C
InChIInChI=1S/C25H32F7NO2/c1-17(2)15-33-23(34)22(26)18(3)10-8-6-4-5-7-9-11-35-16-19-12-20(24(27,28)29)14-21(13-19)25(30,31)32/h8,10,12-14,17H,4-7,9,11,15-16H2,1-3H3,(H,33,34)/b10-8+,22-18+
InChIKeyZHXCHVWSVREDSI-MAXNKCSYSA-N
XLogP7.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 57.76
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The IUPAC name of (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide (CID 19801154) is (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide is CC(/C=C/CCCCCCOCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=C(\F)C(=O)NCC(C)C.
What is the InChIKey of (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The InChIKey is ZHXCHVWSVREDSI-MAXNKCSYSA-N. The full InChI is InChI=1S/C25H32F7NO2/c1-17(2)15-33-23(34)22(26)18(3)10-8-6-4-5-7-9-11-35-16-19-12-20(24(27,28)29)14-21(13-19)25(30,31)32/h8,10,12-14,17H,4-7,9,11,15-16H2,1-3H3,(H,33,34)/b10-8+,22-18+.
What are the key properties of (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide has a molecular weight of 511.52 g/mol, XLogP of 7.76, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide is sourced from PubChem (CID 19801154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).