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

C42H80F2N2 — CID 142371692

IUPACethane;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
SMILESC/C=C\C(C)=C/C=C/N1CC(F)(CN2CCC(C(CC)C(/C=C\C=C(/C)F)=C/C)CC2)C1.CC.CC.CC.CC.CC.CC1CC1
InChIInChI=1S/C28H42F2N2.C4H8.5C2H6/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;1-4-2-3-4;5*1-2/h6-7,9-14,17,26-27H,8,15-16,18-22H2,1-5H3;4H,2-3H2,1H3;5*1-2H3/b11-6-,14-9-,17-10+,23-12-,24-13+,25-7+;;;;;;
InChIKeyPGTOGZFQGKKPFY-OWIGWCRRSA-N
MW651.11 g/mol
LogP13.71
Rot. Bonds10

About 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

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 (PubChem CID 142371692) has the molecular formula C42H80F2N2 and a molecular weight of 651.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID142371692
Molecular FormulaC42H80F2N2
Molecular Weight651.11 g/mol
Exact Mass650.63
IUPAC Nameethane;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
SMILESC/C=C\C(C)=C/C=C/N1CC(F)(CN2CCC(C(CC)C(/C=C\C=C(/C)F)=C/C)CC2)C1.CC.CC.CC.CC.CC.CC1CC1
InChIInChI=1S/C28H42F2N2.C4H8.5C2H6/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;1-4-2-3-4;5*1-2/h6-7,9-14,17,26-27H,8,15-16,18-22H2,1-5H3;4H,2-3H2,1H3;5*1-2H3/b11-6-,14-9-,17-10+,23-12-,24-13+,25-7+;;;;;;
InChIKeyPGTOGZFQGKKPFY-OWIGWCRRSA-N
XLogP13.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.11
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.CC.CC.CC.CC.CC.CC1CC1.
What is the InChIKey of 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?
The InChIKey is PGTOGZFQGKKPFY-OWIGWCRRSA-N. The full InChI is InChI=1S/C28H42F2N2.C4H8.5C2H6/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;1-4-2-3-4;5*1-2/h6-7,9-14,17,26-27H,8,15-16,18-22H2,1-5H3;4H,2-3H2,1H3;5*1-2H3/b11-6-,14-9-,17-10+,23-12-,24-13+,25-7+;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 651.11 g/mol, XLogP of 13.71, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142371692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).