1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)

C26H34F6N2O4 — CID 154887723

IUPAC1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESC(=C/c1ccccc1)\CN1CCN(CC2CC23CCCCC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2.2C2HF3O2/c1-3-8-20(9-4-1)10-7-13-23-14-16-24(17-15-23)19-21-18-22(21)11-5-2-6-12-22;2*3-2(4,5)1(6)7/h1,3-4,7-10,21H,2,5-6,11-19H2;2*(H,6,7)/b10-7+;;
InChIKeyFRTLFXXMLVRWST-WRQJSNHTSA-N
MW552.56 g/mol
LogP5.55
Rot. Bonds5

About 1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)

1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887723) has the molecular formula C26H34F6N2O4 and a molecular weight of 552.56 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887723
Molecular FormulaC26H34F6N2O4
Molecular Weight552.56 g/mol
Exact Mass552.24
IUPAC Name1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESC(=C/c1ccccc1)\CN1CCN(CC2CC23CCCCC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2.2C2HF3O2/c1-3-8-20(9-4-1)10-7-13-23-14-16-24(17-15-23)19-21-18-22(21)11-5-2-6-12-22;2*3-2(4,5)1(6)7/h1,3-4,7-10,21H,2,5-6,11-19H2;2*(H,6,7)/b10-7+;;
InChIKeyFRTLFXXMLVRWST-WRQJSNHTSA-N
XLogP5.55
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 21182439
1-(3,3-Diphenylpropyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22254650
2-[4-[4,4-Bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid
CID 69173970
Acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene
CID 143215846
Acetic acid;1-[(4-tert-butylphenyl)methyl]piperidine;trifluoromethylbenzene
CID 143215901
3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
CID 147194727
2-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]acetic acid
CID 148422131
3-[4-[(2,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
CID 148635707
3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
CID 149349890
2-[4-[2-Phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]acetic acid
CID 151155957
3-[4-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
CID 158275995
3-[4-[(2,3-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
CID 158365303

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) (CID 154887723) is 1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) is C(=C/c1ccccc1)\CN1CCN(CC2CC23CCCCC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FRTLFXXMLVRWST-WRQJSNHTSA-N. The full InChI is InChI=1S/C22H32N2.2C2HF3O2/c1-3-8-20(9-4-1)10-7-13-23-14-16-24(17-15-23)19-21-18-22(21)11-5-2-6-12-22;2*3-2(4,5)1(6)7/h1,3-4,7-10,21H,2,5-6,11-19H2;2*(H,6,7)/b10-7+;;.
What are the key properties of 1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 552.56 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).