4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine

C25H41FN2 — CID 156796983

IUPAC4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine
SMILESC=C/C(C)=C\C(CC(C)C)=C(/C)N1CCC(CN2CCC(F)(C=C)CC2)CC1
InChIInChI=1S/C25H41FN2/c1-7-21(5)18-24(17-20(3)4)22(6)28-13-9-23(10-14-28)19-27-15-11-25(26,8-2)12-16-27/h7-8,18,20,23H,1-2,9-17,19H2,3-6H3/b21-18-,24-22+
InChIKeyXTADPYKZJXZYPB-SJSCYNRQSA-N
MW388.62 g/mol
LogP6.14
Rot. Bonds8

About 4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine

4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine (PubChem CID 156796983) has the molecular formula C25H41FN2 and a molecular weight of 388.62 g/mol. Its IUPAC name is 4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine.

Molecular Properties

Compound Name4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine
PubChem CID156796983
Molecular FormulaC25H41FN2
Molecular Weight388.62 g/mol
Exact Mass388.33
IUPAC Name4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine
SMILESC=C/C(C)=C\C(CC(C)C)=C(/C)N1CCC(CN2CCC(F)(C=C)CC2)CC1
InChIInChI=1S/C25H41FN2/c1-7-21(5)18-24(17-20(3)4)22(6)28-13-9-23(10-14-28)19-27-15-11-25(26,8-2)12-16-27/h7-8,18,20,23H,1-2,9-17,19H2,3-6H3/b21-18-,24-22+
InChIKeyXTADPYKZJXZYPB-SJSCYNRQSA-N
XLogP6.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine
CID 26326173
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylideneocta-1,3,6-trien-2-amine
CID 132123933
1-Tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine
CID 139362575
1-[(1E,3E)-4-piperidin-1-yl-1-[(E)-4,4,4-trifluorobut-2-enyl]-3-[(E)-3,3,3-trifluoroprop-1-enyl]hexa-1,3-dienyl]piperidine
CID 143980345
4-Fluoro-1-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)piperidine
CID 155197687
1-(2-Fluoroethyl)-4-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)piperidine
CID 155197950
1-Butyl-4-[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]piperazine
CID 173204463
1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine
CID 174271096
1-[(3Z)-4-fluoro-5-methylhexa-1,3,5-trien-3-yl]-4-[(4-methylpiperidin-1-yl)methyl]piperidine
CID 177974533
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
(3R)-3-[(2Z,4Z)-1-fluoro-5-methylhepta-2,4,6-trien-2-yl]-1-(2-methylbutan-2-yl)piperidine
CID 144294706
4,4-difluoro-1-[2-[4-[(5Z)-3,6,7-trimethylnona-3,5-dien-4-yl]piperidin-1-yl]ethyl]piperidine
CID 176922351

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine?
The IUPAC name of 4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine (CID 156796983) is 4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine.
What is the SMILES notation for 4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine?
The canonical SMILES for 4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine is C=C/C(C)=C\C(CC(C)C)=C(/C)N1CCC(CN2CCC(F)(C=C)CC2)CC1.
What is the InChIKey of 4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine?
The InChIKey is XTADPYKZJXZYPB-SJSCYNRQSA-N. The full InChI is InChI=1S/C25H41FN2/c1-7-21(5)18-24(17-20(3)4)22(6)28-13-9-23(10-14-28)19-27-15-11-25(26,8-2)12-16-27/h7-8,18,20,23H,1-2,9-17,19H2,3-6H3/b21-18-,24-22+.
What are the key properties of 4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine?
4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine has a molecular weight of 388.62 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine is sourced from PubChem (CID 156796983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).