2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)

C32H38F2N2O10 — CID 6446930

IUPAC2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
SMILESCC(=O)OCCN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H30F2N2O2.2C4H4O4/c1-19(29)30-18-17-28-15-13-27(14-16-28)12-2-3-24(20-4-8-22(25)9-5-20)21-6-10-23(26)11-7-21;2*5-3(6)1-2-4(7)8/h4-11,24H,2-3,12-18H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyGYSMFCDQTRNICA-LVEZLNDCSA-N
MW648.66 g/mol
LogP3.48
Rot. Bonds13

About 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)

2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid) (PubChem CID 6446930) has the molecular formula C32H38F2N2O10 and a molecular weight of 648.66 g/mol. Its IUPAC name is 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
PubChem CID6446930
Molecular FormulaC32H38F2N2O10
Molecular Weight648.66 g/mol
Exact Mass648.25
IUPAC Name2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
SMILESCC(=O)OCCN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H30F2N2O2.2C4H4O4/c1-19(29)30-18-17-28-15-13-27(14-16-28)12-2-3-24(20-4-8-22(25)9-5-20)21-6-10-23(26)11-7-21;2*5-3(6)1-2-4(7)8/h4-11,24H,2-3,12-18H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyGYSMFCDQTRNICA-LVEZLNDCSA-N
XLogP3.48
TPSA181.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.66
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4,4-bis(4-fluorophenyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;bis((Z)-but-2-enedioic acid)
CID 5344757
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid
CID 70573507
[1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate
CID 53320075
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
CID 134832953
ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate
CID 67846352
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid)
CID 24858631
4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride
CID 70515531
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(Z)-but-2-enedioic acid
CID 20840792

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)?
The IUPAC name of 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid) (CID 6446930) is 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid) is CC(=O)OCCN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)?
The InChIKey is GYSMFCDQTRNICA-LVEZLNDCSA-N. The full InChI is InChI=1S/C24H30F2N2O2.2C4H4O4/c1-19(29)30-18-17-28-15-13-27(14-16-28)12-2-3-24(20-4-8-22(25)9-5-20)21-6-10-23(26)11-7-21;2*5-3(6)1-2-4(7)8/h4-11,24H,2-3,12-18H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)?
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid) has a molecular weight of 648.66 g/mol, XLogP of 3.48, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 6446930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).