4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine

C28H42F2N2 — CID 142371693

IUPAC4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine
SMILESC/C=C\C(C)=C/C=C/N1CC(F)(CN2CCC(C(CC)C(/C=C\C=C(/C)F)=C/C)CC2)C1
InChIInChI=1S/C28H42F2N2/c1-6-11-23(4)12-10-17-32-21-28(30,22-32)20-31-18-15-26(16-19-31)27(8-3)25(7-2)14-9-13-24(5)29/h6-7,9-14,17,26-27H,8,15-16,18-22H2,1-5H3/b11-6-,14-9-,17-10+,23-12-,24-13+,25-7+
InChIKeySTQJOGISSOUWTF-KOXQYQGVSA-N
MW444.65 g/mol
LogP7.16
Rot. Bonds10

About 4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine

4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine (PubChem CID 142371693) has the molecular formula C28H42F2N2 and a molecular weight of 444.65 g/mol. Its IUPAC name is 4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine
PubChem CID142371693
Molecular FormulaC28H42F2N2
Molecular Weight444.65 g/mol
Exact Mass444.33
IUPAC Name4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine
SMILESC/C=C\C(C)=C/C=C/N1CC(F)(CN2CCC(C(CC)C(/C=C\C=C(/C)F)=C/C)CC2)C1
InChIInChI=1S/C28H42F2N2/c1-6-11-23(4)12-10-17-32-21-28(30,22-32)20-31-18-15-26(16-19-31)27(8-3)25(7-2)14-9-13-24(5)29/h6-7,9-14,17,26-27H,8,15-16,18-22H2,1-5H3/b11-6-,14-9-,17-10+,23-12-,24-13+,25-7+
InChIKeySTQJOGISSOUWTF-KOXQYQGVSA-N
XLogP7.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine with MolForge

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Launch Full Analysis

Related Compounds

9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene
CID 143503275
ethane;4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine;methylcyclopropane
CID 142371692
4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane
CID 143502669

Frequently Asked Questions

What is the IUPAC name of 4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine?
The IUPAC name of 4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine (CID 142371693) is 4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine.
What is the SMILES notation for 4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine?
The canonical SMILES for 4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine is C/C=C\C(C)=C/C=C/N1CC(F)(CN2CCC(C(CC)C(/C=C\C=C(/C)F)=C/C)CC2)C1.
What is the InChIKey of 4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine?
The InChIKey is STQJOGISSOUWTF-KOXQYQGVSA-N. The full InChI is InChI=1S/C28H42F2N2/c1-6-11-23(4)12-10-17-32-21-28(30,22-32)20-31-18-15-26(16-19-31)27(8-3)25(7-2)14-9-13-24(5)29/h6-7,9-14,17,26-27H,8,15-16,18-22H2,1-5H3/b11-6-,14-9-,17-10+,23-12-,24-13+,25-7+.
What are the key properties of 4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine?
4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine has a molecular weight of 444.65 g/mol, XLogP of 7.16, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine is sourced from PubChem (CID 142371693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).