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

C30H31F6N3O7 — CID 45488965

IUPAC1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(C(OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N3O3.2C2HF3O2/c1-31-24-13-12-23(18-27-24)26(22-10-6-3-7-11-22)32-20-25(30)29-16-14-28(15-17-29)19-21-8-4-2-5-9-21;2*3-2(4,5)1(6)7/h2-13,18,26H,14-17,19-20H2,1H3;2*(H,6,7)
InChIKeyUYISXDVDCHSKTB-UHFFFAOYSA-N
MW659.58 g/mol
LogP4.81
Rot. Bonds8

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

1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 45488965) has the molecular formula C30H31F6N3O7 and a molecular weight of 659.58 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID45488965
Molecular FormulaC30H31F6N3O7
Molecular Weight659.58 g/mol
Exact Mass659.21
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(C(OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N3O3.2C2HF3O2/c1-31-24-13-12-23(18-27-24)26(22-10-6-3-7-11-22)32-20-25(30)29-16-14-28(15-17-29)19-21-8-4-2-5-9-21;2*3-2(4,5)1(6)7/h2-13,18,26H,14-17,19-20H2,1H3;2*(H,6,7)
InChIKeyUYISXDVDCHSKTB-UHFFFAOYSA-N
XLogP4.81
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.58
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 45488965) is 1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid) is COc1ccc(C(OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UYISXDVDCHSKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3.2C2HF3O2/c1-31-24-13-12-23(18-27-24)26(22-10-6-3-7-11-22)32-20-25(30)29-16-14-28(15-17-29)19-21-8-4-2-5-9-21;2*3-2(4,5)1(6)7/h2-13,18,26H,14-17,19-20H2,1H3;2*(H,6,7).
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid)?
1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 659.58 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[(6-methoxy-3-pyridinyl)-phenylmethoxy]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 45488965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).