(E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide

C21H27FN2O — CID 88891993

IUPAC(E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide
SMILESC#C/C(F)=C\C(=C/C)C(=O)NCC1(C/C=C\C=C/C=C)CCNCC1
InChIInChI=1S/C21H27FN2O/c1-4-7-8-9-10-11-21(12-14-23-15-13-21)17-24-20(25)18(5-2)16-19(22)6-3/h3-5,7-10,16,23H,1,11-15,17H2,2H3,(H,24,25)/b8-7-,10-9-,18-5+,19-16+
InChIKeyPRNXWXFRYZWDHF-VOTFFUMXSA-N
MW342.46 g/mol
LogP3.59
Rot. Bonds8

About (E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide

(E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide (PubChem CID 88891993) has the molecular formula C21H27FN2O and a molecular weight of 342.46 g/mol. Its IUPAC name is (E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide.

Molecular Properties

Compound Name(E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide
PubChem CID88891993
Molecular FormulaC21H27FN2O
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Name(E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide
SMILESC#C/C(F)=C\C(=C/C)C(=O)NCC1(C/C=C\C=C/C=C)CCNCC1
InChIInChI=1S/C21H27FN2O/c1-4-7-8-9-10-11-21(12-14-23-15-13-21)17-24-20(25)18(5-2)16-19(22)6-3/h3-5,7-10,16,23H,1,11-15,17H2,2H3,(H,24,25)/b8-7-,10-9-,18-5+,19-16+
InChIKeyPRNXWXFRYZWDHF-VOTFFUMXSA-N
XLogP3.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide?
The IUPAC name of (E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide (CID 88891993) is (E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide.
What is the SMILES notation for (E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide?
The canonical SMILES for (E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide is C#C/C(F)=C\C(=C/C)C(=O)NCC1(C/C=C\C=C/C=C)CCNCC1.
What is the InChIKey of (E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide?
The InChIKey is PRNXWXFRYZWDHF-VOTFFUMXSA-N. The full InChI is InChI=1S/C21H27FN2O/c1-4-7-8-9-10-11-21(12-14-23-15-13-21)17-24-20(25)18(5-2)16-19(22)6-3/h3-5,7-10,16,23H,1,11-15,17H2,2H3,(H,24,25)/b8-7-,10-9-,18-5+,19-16+.
What are the key properties of (E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide?
(E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide has a molecular weight of 342.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide is sourced from PubChem (CID 88891993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).