(E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate

C35H34FN5O6 — CID 161121787

About (E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate

(E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate (PubChem CID 161121787) has the molecular formula C35H34FN5O6 and a molecular weight of 639.68 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate
• PubChem CID: 161121787
• Molecular Formula: C35H34FN5O6
• Molecular Weight: 639.68 g/mol
• Exact Mass: 639.25
• IUPAC Name: (E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate
• SMILES: O=C(O)/C=C/C(=O)O.O=C(OCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc2ccccc2n1
• InChI: InChI=1S/C31H30FN5O2.C4H4O4/c32-24-12-9-22(10-13-24)21-37-29-8-4-3-7-27(29)35-31(37)33-25-15-17-36(18-16-25)19-20-39-30(38)28-14-11-23-5-1-2-6-26(23)34-28;5-3(6)1-2-4(7)8/h1-14,25H,15-21H2,(H,33,35);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: ULAVPAOVZPSYHO-WLHGVMLRSA-N
• XLogP: 5.22
• TPSA: 146.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate?

The IUPAC name of (E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate (CID 161121787) is (E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate.

What is the SMILES notation for (E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate?

The canonical SMILES for (E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate is O=C(O)/C=C/C(=O)O.O=C(OCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc2ccccc2n1.

What is the InChIKey of (E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate?

The InChIKey is ULAVPAOVZPSYHO-WLHGVMLRSA-N. The full InChI is InChI=1S/C31H30FN5O2.C4H4O4/c32-24-12-9-22(10-13-24)21-37-29-8-4-3-7-27(29)35-31(37)33-25-15-17-36(18-16-25)19-20-39-30(38)28-14-11-23-5-1-2-6-26(23)34-28;5-3(6)1-2-4(7)8/h1-14,25H,15-21H2,(H,33,35);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate?

(E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate has a molecular weight of 639.68 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl quinoline-2-carboxylate is sourced from PubChem (CID 161121787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).