(E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine

C25H28F2N2O4 — CID 6446928

IUPAC(E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine
SMILESCN1CCN(C2CCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24F2N2.C4H4O4/c1-24-10-12-25(13-11-24)21-9-8-18(15-2-4-16(22)5-3-15)19-7-6-17(23)14-20(19)21;5-3(6)1-2-4(7)8/h2-7,14,18,21H,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyODXSTGKFLFNSRV-WLHGVMLRSA-N
MW458.51 g/mol
LogP3.89
Rot. Bonds4

About (E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine

(E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine (PubChem CID 6446928) has the molecular formula C25H28F2N2O4 and a molecular weight of 458.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine
PubChem CID6446928
Molecular FormulaC25H28F2N2O4
Molecular Weight458.51 g/mol
Exact Mass458.20
IUPAC Name(E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine
SMILESCN1CCN(C2CCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24F2N2.C4H4O4/c1-24-10-12-25(13-11-24)21-9-8-18(15-2-4-16(22)5-3-15)19-7-6-17(23)14-20(19)21;5-3(6)1-2-4(7)8/h2-7,14,18,21H,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyODXSTGKFLFNSRV-WLHGVMLRSA-N
XLogP3.89
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine (CID 6446928) is (E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine is CN1CCN(C2CCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine?
The InChIKey is ODXSTGKFLFNSRV-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H24F2N2.C4H4O4/c1-24-10-12-25(13-11-24)21-9-8-18(15-2-4-16(22)5-3-15)19-7-6-17(23)14-20(19)21;5-3(6)1-2-4(7)8/h2-7,14,18,21H,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine?
(E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine has a molecular weight of 458.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine is sourced from PubChem (CID 6446928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).