bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol

C30H32F4N2O9 — CID 54580100

IUPACbis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C22H24F4N2O.2C4H4O4/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)18-6-3-16(13-20(18)19)22(24,25)26;2*5-3(6)1-2-4(7)8/h1-6,13,19,21,29H,7-12,14H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyWRDATFSIMKHCOQ-SPIKMXEPSA-N
MW640.58 g/mol
LogP3.45
Rot. Bonds8

About bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol

bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol (PubChem CID 54580100) has the molecular formula C30H32F4N2O9 and a molecular weight of 640.58 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
PubChem CID54580100
Molecular FormulaC30H32F4N2O9
Molecular Weight640.58 g/mol
Exact Mass640.20
IUPAC Namebis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C22H24F4N2O.2C4H4O4/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)18-6-3-16(13-20(18)19)22(24,25)26;2*5-3(6)1-2-4(7)8/h1-6,13,19,21,29H,7-12,14H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyWRDATFSIMKHCOQ-SPIKMXEPSA-N
XLogP3.45
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.58
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol (CID 54580100) is bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The InChIKey is WRDATFSIMKHCOQ-SPIKMXEPSA-N. The full InChI is InChI=1S/C22H24F4N2O.2C4H4O4/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)18-6-3-16(13-20(18)19)22(24,25)26;2*5-3(6)1-2-4(7)8/h1-6,13,19,21,29H,7-12,14H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol has a molecular weight of 640.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 54580100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).