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)

C32H38F2N2O8 — CID 5344757

IUPAC2-[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)
SMILESFc1ccc(C(CCCN2CCN3CCCCC3C2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H30F2N2.2C4H4O4/c25-21-10-6-19(7-11-21)24(20-8-12-22(26)13-9-20)5-3-14-27-16-17-28-15-2-1-4-23(28)18-27;2*5-3(6)1-2-4(7)8/h6-13,23-24H,1-5,14-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyCMEAHUPKWLSOBC-SPIKMXEPSA-N
MW616.66 g/mol
LogP4.47
Rot. Bonds10

About 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)

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) (PubChem CID 5344757) has the molecular formula C32H38F2N2O8 and a molecular weight of 616.66 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-[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)
PubChem CID5344757
Molecular FormulaC32H38F2N2O8
Molecular Weight616.66 g/mol
Exact Mass616.26
IUPAC Name2-[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)
SMILESFc1ccc(C(CCCN2CCN3CCCCC3C2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H30F2N2.2C4H4O4/c25-21-10-6-19(7-11-21)24(20-8-12-22(26)13-9-20)5-3-14-27-16-17-28-15-2-1-4-23(28)18-27;2*5-3(6)1-2-4(7)8/h6-13,23-24H,1-5,14-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyCMEAHUPKWLSOBC-SPIKMXEPSA-N
XLogP4.47
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.66
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

(8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 1356088
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)propan-1-ol
CID 79916131
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-(4-fluorophenyl)butanamide;dihydrochloride
CID 139945202
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
CID 6446930
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride
CID 91986243
4-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxamide
CID 14230271
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
N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride
CID 22252291
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
4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate
CID 19828441
bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine
CID 6436584

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Fc1ccc(C(CCCN2CCN3CCCCC3C2)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-bis(4-fluorophenyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;bis((Z)-but-2-enedioic acid)?
The InChIKey is CMEAHUPKWLSOBC-SPIKMXEPSA-N. The full InChI is InChI=1S/C24H30F2N2.2C4H4O4/c25-21-10-6-19(7-11-21)24(20-8-12-22(26)13-9-20)5-3-14-27-16-17-28-15-2-1-4-23(28)18-27;2*5-3(6)1-2-4(7)8/h6-13,23-24H,1-5,14-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of 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)?
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) has a molecular weight of 616.66 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 5344757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).