(E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid

About (E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid

(E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid (PubChem CID 67908825) has the molecular formula C35H34FN5O6 and a molecular weight of 639.68 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name	(E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid
PubChem CID	67908825
Molecular Formula	C35H34FN5O6
Molecular Weight	639.68 g/mol
Exact Mass	639.25
IUPAC Name	(E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid
SMILES	O=C(O)/C=C/C(=O)O.O=C(O)c1nc2ccccc2cc1CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChI	InChI=1S/C31H30FN5O2.C4H4O4/c32-24-11-9-21(10-12-24)20-37-28-8-4-3-7-27(28)35-31(37)33-25-14-17-36(18-15-25)16-13-23-19-22-5-1-2-6-26(22)34-29(23)30(38)39;5-3(6)1-2-4(7)8/h1-12,19,25H,13-18,20H2,(H,33,35)(H,38,39);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey	WYNRVJZOJACBQF-WLHGVMLRSA-N
XLogP	5.30
TPSA	157.88 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid?

The IUPAC name of (E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid (CID 67908825) is (E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid.

What is the SMILES notation for (E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid?

The canonical SMILES for (E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid is O=C(O)/C=C/C(=O)O.O=C(O)c1nc2ccccc2cc1CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1.

What is the InChIKey of (E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid?

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

What are the key properties of (E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid?

(E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid has a molecular weight of 639.68 g/mol, XLogP of 5.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 67908825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).