(E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one

C29H35FN2O5 — CID 6450604

IUPAC(E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(C3CCCC3)cc2)CC1)c1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H31FN2O.C4H4O4/c26-23-11-7-22(8-12-23)25(29)6-3-15-27-16-18-28(19-17-27)24-13-9-21(10-14-24)20-4-1-2-5-20;5-3(6)1-2-4(7)8/h7-14,20H,1-6,15-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLAEIAGBGFLJNBY-WLHGVMLRSA-N
MW510.61 g/mol
LogP4.98
Rot. Bonds9

About (E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one

(E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 6450604) has the molecular formula C29H35FN2O5 and a molecular weight of 510.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID6450604
Molecular FormulaC29H35FN2O5
Molecular Weight510.61 g/mol
Exact Mass510.25
IUPAC Name(E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(C3CCCC3)cc2)CC1)c1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H31FN2O.C4H4O4/c26-23-11-7-22(8-12-23)25(29)6-3-15-27-16-18-28(19-17-27)24-13-9-21(10-14-24)20-4-1-2-5-20;5-3(6)1-2-4(7)8/h7-14,20H,1-6,15-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLAEIAGBGFLJNBY-WLHGVMLRSA-N
XLogP4.98
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of (E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 6450604) is (E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCN(c2ccc(C3CCCC3)cc2)CC1)c1ccc(F)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is LAEIAGBGFLJNBY-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H31FN2O.C4H4O4/c26-23-11-7-22(8-12-23)25(29)6-3-15-27-16-18-28(19-17-27)24-13-9-21(10-14-24)20-4-1-2-5-20;5-3(6)1-2-4(7)8/h7-14,20H,1-6,15-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
(E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 510.61 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-[4-(4-cyclopentylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 6450604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).