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

C23H32F6N2 — CID 143980345

IUPAC1-[(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
SMILESCC/C(=C(/C=C/C(F)(F)F)\C=C(/C/C=C/C(F)(F)F)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C23H32F6N2/c1-2-21(31-16-7-4-8-17-31)19(11-13-23(27,28)29)18-20(10-9-12-22(24,25)26)30-14-5-3-6-15-30/h9,11-13,18H,2-8,10,14-17H2,1H3/b12-9+,13-11+,20-18+,21-19+
InChIKeyFBYFUOVWLBQRMZ-YUPKRBPNSA-N
MW450.51 g/mol
LogP7.13
Rot. Bonds7

About 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

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 (PubChem CID 143980345) has the molecular formula C23H32F6N2 and a molecular weight of 450.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID143980345
Molecular FormulaC23H32F6N2
Molecular Weight450.51 g/mol
Exact Mass450.25
IUPAC Name1-[(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
SMILESCC/C(=C(/C=C/C(F)(F)F)\C=C(/C/C=C/C(F)(F)F)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C23H32F6N2/c1-2-21(31-16-7-4-8-17-31)19(11-13-23(27,28)29)18-20(10-9-12-22(24,25)26)30-14-5-3-6-15-30/h9,11-13,18H,2-8,10,14-17H2,1H3/b12-9+,13-11+,20-18+,21-19+
InChIKeyFBYFUOVWLBQRMZ-YUPKRBPNSA-N
XLogP7.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 57.13
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'}

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Related Compounds

1-[(1Z,3E,5Z)-1-fluoro-5-methyl-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-N,N-dimethylpiperidin-4-amine
CID 146247332
1-[(3Z)-4-fluoro-5-methylhexa-1,3,5-trien-3-yl]-4-[(4-methylpiperidin-1-yl)methyl]piperidine
CID 177974533
1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine
CID 143279917
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
1-[(3Z)-4-fluoro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-N,N-dimethylpiperidin-4-amine
CID 162613692
(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine
CID 178040120
(2Z)-2-[(3Z,5Z)-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine
CID 178040133
(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine
CID 178040137
(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine
CID 178040284
(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidine
CID 178040351
(2Z)-1-methyl-2-[(3E,5Z)-2-propan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidine
CID 178040410
1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine
CID 142187221

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(=C(/C=C/C(F)(F)F)\C=C(/C/C=C/C(F)(F)F)N1CCCCC1)N1CCCCC1.
What is the InChIKey of 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?
The InChIKey is FBYFUOVWLBQRMZ-YUPKRBPNSA-N. The full InChI is InChI=1S/C23H32F6N2/c1-2-21(31-16-7-4-8-17-31)19(11-13-23(27,28)29)18-20(10-9-12-22(24,25)26)30-14-5-3-6-15-30/h9,11-13,18H,2-8,10,14-17H2,1H3/b12-9+,13-11+,20-18+,21-19+.
What are the key properties of 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?
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 has a molecular weight of 450.51 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143980345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).