1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid

C28H29F4N3O5 — CID 45489204

IUPAC1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28FN3O3.C2HF3O2/c1-32-24-12-9-22(17-28-24)26(21-7-10-23(27)11-8-21)33-19-25(31)30-15-13-29(14-16-30)18-20-5-3-2-4-6-20;3-2(4,5)1(6)7/h2-12,17,26H,13-16,18-19H2,1H3;(H,6,7)
InChIKeyICPYLNBEZFCVDW-UHFFFAOYSA-N
MW563.55 g/mol
LogP4.31
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid

1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 45489204) has the molecular formula C28H29F4N3O5 and a molecular weight of 563.55 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid
PubChem CID45489204
Molecular FormulaC28H29F4N3O5
Molecular Weight563.55 g/mol
Exact Mass563.20
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28FN3O3.C2HF3O2/c1-32-24-12-9-22(17-28-24)26(21-7-10-23(27)11-8-21)33-19-25(31)30-15-13-29(14-16-30)18-20-5-3-2-4-6-20;3-2(4,5)1(6)7/h2-12,17,26H,13-16,18-19H2,1H3;(H,6,7)
InChIKeyICPYLNBEZFCVDW-UHFFFAOYSA-N
XLogP4.31
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid (CID 45489204) is 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid is COc1ccc(C(OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ICPYLNBEZFCVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3.C2HF3O2/c1-32-24-12-9-22(17-28-24)26(21-7-10-23(27)11-8-21)33-19-25(31)30-15-13-29(14-16-30)18-20-5-3-2-4-6-20;3-2(4,5)1(6)7/h2-12,17,26H,13-16,18-19H2,1H3;(H,6,7).
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid?
1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 563.55 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[(4-fluorophenyl)-(6-methoxy-3-pyridinyl)methoxy]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45489204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).