1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid

C35H40F2N4O6 — CID 86742390

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)C(C(N)=O)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C31H36F2N4O2.C4H4O4/c1-21-5-3-6-22(2)30(21)35-29(38)20-36-17-18-37(28(19-36)31(34)39)16-4-7-27(23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24;5-3(6)1-2-4(7)8/h3,5-6,8-15,27-28H,4,7,16-20H2,1-2H3,(H2,34,39)(H,35,38);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXBBQFRJZTPITGT-BTJKTKAUSA-N
MW650.72 g/mol
LogP4.32
Rot. Bonds12

About 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid

1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid (PubChem CID 86742390) has the molecular formula C35H40F2N4O6 and a molecular weight of 650.72 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid
PubChem CID86742390
Molecular FormulaC35H40F2N4O6
Molecular Weight650.72 g/mol
Exact Mass650.29
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)C(C(N)=O)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C31H36F2N4O2.C4H4O4/c1-21-5-3-6-22(2)30(21)35-29(38)20-36-17-18-37(28(19-36)31(34)39)16-4-7-27(23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24;5-3(6)1-2-4(7)8/h3,5-6,8-15,27-28H,4,7,16-20H2,1-2H3,(H2,34,39)(H,35,38);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXBBQFRJZTPITGT-BTJKTKAUSA-N
XLogP4.32
TPSA153.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.72
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid (CID 86742390) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid is Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)C(C(N)=O)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid?
The InChIKey is XBBQFRJZTPITGT-BTJKTKAUSA-N. The full InChI is InChI=1S/C31H36F2N4O2.C4H4O4/c1-21-5-3-6-22(2)30(21)35-29(38)20-36-17-18-37(28(19-36)31(34)39)16-4-7-27(23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24;5-3(6)1-2-4(7)8/h3,5-6,8-15,27-28H,4,7,16-20H2,1-2H3,(H2,34,39)(H,35,38);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid?
1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid has a molecular weight of 650.72 g/mol, XLogP of 4.32, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 86742390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).