bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine

C26H26FN3O8 — CID 56672907

IUPACbis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine
SMILESCN(Cc1ccccc1)Cc1cnc(-c2cccc(F)c2)[nH]1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H18FN3.2C4H4O4/c1-22(12-14-6-3-2-4-7-14)13-17-11-20-18(21-17)15-8-5-9-16(19)10-15;2*5-3(6)1-2-4(7)8/h2-11H,12-13H2,1H3,(H,20,21);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyKRZYVHFZRHATQV-SPIKMXEPSA-N
MW527.51 g/mol
LogP3.27
Rot. Bonds9

About bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine

bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine (PubChem CID 56672907) has the molecular formula C26H26FN3O8 and a molecular weight of 527.51 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine
PubChem CID56672907
Molecular FormulaC26H26FN3O8
Molecular Weight527.51 g/mol
Exact Mass527.17
IUPAC Namebis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine
SMILESCN(Cc1ccccc1)Cc1cnc(-c2cccc(F)c2)[nH]1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H18FN3.2C4H4O4/c1-22(12-14-6-3-2-4-7-14)13-17-11-20-18(21-17)15-8-5-9-16(19)10-15;2*5-3(6)1-2-4(7)8/h2-11H,12-13H2,1H3,(H,20,21);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyKRZYVHFZRHATQV-SPIKMXEPSA-N
XLogP3.27
TPSA181.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 53.27
H-Bond Donors ≤ 55
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 bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine?
The IUPAC name of bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine (CID 56672907) is bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine is CN(Cc1ccccc1)Cc1cnc(-c2cccc(F)c2)[nH]1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine?
The InChIKey is KRZYVHFZRHATQV-SPIKMXEPSA-N. The full InChI is InChI=1S/C18H18FN3.2C4H4O4/c1-22(12-14-6-3-2-4-7-14)13-17-11-20-18(21-17)15-8-5-9-16(19)10-15;2*5-3(6)1-2-4(7)8/h2-11H,12-13H2,1H3,(H,20,21);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine?
bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine has a molecular weight of 527.51 g/mol, XLogP of 3.27, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine is sourced from PubChem (CID 56672907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).