(2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid

C17H24F3NO2 — CID 144764379

IUPAC(2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid
SMILESC/C=C\C(=C/C(=C/CC1CCN(CC)CC1)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H24F3NO2/c1-3-5-14(16(22)23)12-15(17(18,19)20)7-6-13-8-10-21(4-2)11-9-13/h3,5,7,12-13H,4,6,8-11H2,1-2H3,(H,22,23)/b5-3-,14-12+,15-7-
InChIKeyJHEGRESVCSBYHS-ONZXQGCGSA-N
MW331.38 g/mol
LogP4.18
Rot. Bonds6

About (2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid

(2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid (PubChem CID 144764379) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is (2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid
PubChem CID144764379
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name(2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid
SMILESC/C=C\C(=C/C(=C/CC1CCN(CC)CC1)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H24F3NO2/c1-3-5-14(16(22)23)12-15(17(18,19)20)7-6-13-8-10-21(4-2)11-9-13/h3,5,7,12-13H,4,6,8-11H2,1-2H3,(H,22,23)/b5-3-,14-12+,15-7-
InChIKeyJHEGRESVCSBYHS-ONZXQGCGSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid (CID 144764379) is (2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid is C/C=C\C(=C/C(=C/CC1CCN(CC)CC1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid?
The InChIKey is JHEGRESVCSBYHS-ONZXQGCGSA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-3-5-14(16(22)23)12-15(17(18,19)20)7-6-13-8-10-21(4-2)11-9-13/h3,5,7,12-13H,4,6,8-11H2,1-2H3,(H,22,23)/b5-3-,14-12+,15-7-.
What are the key properties of (2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid?
(2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid has a molecular weight of 331.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 144764379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).