1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)

C20H23F7N4O4 — CID 154887844

IUPAC1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN4.2C2HF3O2/c17-15-3-5-16(6-4-15)21-10-8-20(9-11-21)7-1-2-14-12-18-19-13-14;2*3-2(4,5)1(6)7/h3-6,12-13H,1-2,7-11H2,(H,18,19);2*(H,6,7)
InChIKeyLTHQHMFLDANQHX-UHFFFAOYSA-N
MW516.41 g/mol
LogP3.57
Rot. Bonds5

About 1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)

1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887844) has the molecular formula C20H23F7N4O4 and a molecular weight of 516.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887844
Molecular FormulaC20H23F7N4O4
Molecular Weight516.41 g/mol
Exact Mass516.16
IUPAC Name1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN4.2C2HF3O2/c17-15-3-5-16(6-4-15)21-10-8-20(9-11-21)7-1-2-14-12-18-19-13-14;2*3-2(4,5)1(6)7/h3-6,12-13H,1-2,7-11H2,(H,18,19);2*(H,6,7)
InChIKeyLTHQHMFLDANQHX-UHFFFAOYSA-N
XLogP3.57
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid) (CID 154887844) is 1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LTHQHMFLDANQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4.2C2HF3O2/c17-15-3-5-16(6-4-15)21-10-8-20(9-11-21)7-1-2-14-12-18-19-13-14;2*3-2(4,5)1(6)7/h3-6,12-13H,1-2,7-11H2,(H,18,19);2*(H,6,7).
What are the key properties of 1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).