1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid

C30H32F2N2O6 — CID 70055349

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid
SMILESCOc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H28F2N2O2.C4H4O4/c1-31-24-12-7-21(25(17-24)32-2)18-29-13-15-30(16-14-29)26(19-3-8-22(27)9-4-19)20-5-10-23(28)11-6-20;5-3(6)1-2-4(7)8/h3-12,17,26H,13-16,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyFDVMZINEDYYELJ-UHFFFAOYSA-N
MW554.59 g/mol
LogP4.60
Rot. Bonds9

About 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid

1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid (PubChem CID 70055349) has the molecular formula C30H32F2N2O6 and a molecular weight of 554.59 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid
PubChem CID70055349
Molecular FormulaC30H32F2N2O6
Molecular Weight554.59 g/mol
Exact Mass554.22
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid
SMILESCOc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H28F2N2O2.C4H4O4/c1-31-24-12-7-21(25(17-24)32-2)18-29-13-15-30(16-14-29)26(19-3-8-22(27)9-4-19)20-5-10-23(28)11-6-20;5-3(6)1-2-4(7)8/h3-12,17,26H,13-16,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyFDVMZINEDYYELJ-UHFFFAOYSA-N
XLogP4.60
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride
CID 21154125
but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3063698
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one
CID 54234424
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
2-(4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 43041193
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-phenylbenzamide
CID 46054236
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)-3-methylbutanamide
CID 46054341
1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate
CID 53428072
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide
CID 23108705

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid (CID 70055349) is 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid is COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid?
The InChIKey is FDVMZINEDYYELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O2.C4H4O4/c1-31-24-12-7-21(25(17-24)32-2)18-29-13-15-30(16-14-29)26(19-3-8-22(27)9-4-19)20-5-10-23(28)11-6-20;5-3(6)1-2-4(7)8/h3-12,17,26H,13-16,18H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid?
1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid has a molecular weight of 554.59 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid is sourced from PubChem (CID 70055349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).