1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid

C25H28FN3O4 — CID 162331537

IUPAC1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid
SMILESC=CCN1CCC(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H26FN3.C2H2O4/c1-2-13-26-14-11-18(12-15-26)16-23-25-21-5-3-4-6-22(21)27(23)17-19-7-9-20(24)10-8-19;3-1(4)2(5)6/h2-10,18H,1,11-17H2;(H,3,4)(H,5,6)
InChIKeyPZEXVDOBQZSFSJ-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.82
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid

1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid (PubChem CID 162331537) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid
PubChem CID162331537
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid
SMILESC=CCN1CCC(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H26FN3.C2H2O4/c1-2-13-26-14-11-18(12-15-26)16-23-25-21-5-3-4-6-22(21)27(23)17-19-7-9-20(24)10-8-19;3-1(4)2(5)6/h2-10,18H,1,11-17H2;(H,3,4)(H,5,6)
InChIKeyPZEXVDOBQZSFSJ-UHFFFAOYSA-N
XLogP3.82
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate
CID 14013012
N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid
CID 14013266
bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde
CID 173410501
2-[[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 14518026
N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-1-methylimidazol-2-amine
CID 14013278
pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid
CID 173361723
but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol)
CID 173396798
1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol
CID 14013151
2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole
CID 14013173
2-benzyl-1-[(4-fluorophenyl)methyl]benzimidazole
CID 709541
3-[(4-fluorophenyl)methyl]-2-[[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol
CID 14013120
2-[(1-benzylpiperidin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-methoxybenzimidazole
CID 70492080

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid (CID 162331537) is 1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid is C=CCN1CCC(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid?
The InChIKey is PZEXVDOBQZSFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3.C2H2O4/c1-2-13-26-14-11-18(12-15-26)16-23-25-21-5-3-4-6-22(21)27(23)17-19-7-9-20(24)10-8-19;3-1(4)2(5)6/h2-10,18H,1,11-17H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid?
1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid has a molecular weight of 453.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid is sourced from PubChem (CID 162331537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).