1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine

C22H32F2N2 — CID 177196908

IUPAC1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine
SMILESC=C/C(=C\C(=C/C)C(=C)C)N1CCN(C(=C)C2(C)CCC(F)(F)C2)CC1
InChIInChI=1S/C22H32F2N2/c1-7-19(17(3)4)15-20(8-2)26-13-11-25(12-14-26)18(5)21(6)9-10-22(23,24)16-21/h7-8,15H,2-3,5,9-14,16H2,1,4,6H3/b19-7+,20-15+
InChIKeyVRVQXECVYDSIBB-OCPRENGPSA-N
MW362.51 g/mol
LogP5.54
Rot. Bonds6

About 1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine

1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine (PubChem CID 177196908) has the molecular formula C22H32F2N2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine
PubChem CID177196908
Molecular FormulaC22H32F2N2
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine
SMILESC=C/C(=C\C(=C/C)C(=C)C)N1CCN(C(=C)C2(C)CCC(F)(F)C2)CC1
InChIInChI=1S/C22H32F2N2/c1-7-19(17(3)4)15-20(8-2)26-13-11-25(12-14-26)18(5)21(6)9-10-22(23,24)16-21/h7-8,15H,2-3,5,9-14,16H2,1,4,6H3/b19-7+,20-15+
InChIKeyVRVQXECVYDSIBB-OCPRENGPSA-N
XLogP5.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine?
The IUPAC name of 1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine (CID 177196908) is 1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine.
What is the SMILES notation for 1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine?
The canonical SMILES for 1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine is C=C/C(=C\C(=C/C)C(=C)C)N1CCN(C(=C)C2(C)CCC(F)(F)C2)CC1.
What is the InChIKey of 1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine?
The InChIKey is VRVQXECVYDSIBB-OCPRENGPSA-N. The full InChI is InChI=1S/C22H32F2N2/c1-7-19(17(3)4)15-20(8-2)26-13-11-25(12-14-26)18(5)21(6)9-10-22(23,24)16-21/h7-8,15H,2-3,5,9-14,16H2,1,4,6H3/b19-7+,20-15+.
What are the key properties of 1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine?
1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine has a molecular weight of 362.51 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine is sourced from PubChem (CID 177196908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).