1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole

C56H60FIN6 — CID 158059455

IUPAC1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccc([123I])cc2)CC1.[18F]Cc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H30FN3.C28H30IN3/c29-21-28-30-26-13-7-8-14-27(26)32(28)24-15-18-31(19-16-24)20-17-25(22-9-3-1-4-10-22)23-11-5-2-6-12-23;1-21-30-27-9-5-6-10-28(27)32(21)25-15-18-31(19-16-25)20-17-26(22-7-3-2-4-8-22)23-11-13-24(29)14-12-23/h1-14,24-25H,15-21H2;2-14,25-26H,15-20H2,1H3/i29-1;29-4
InChIKeyFKMAOVKCDQDFHH-OCSCMUNQSA-N
MW958.04 g/mol
LogP13.17
Rot. Bonds13

About 1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole

1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole (PubChem CID 158059455) has the molecular formula C56H60FIN6 and a molecular weight of 958.04 g/mol. Its IUPAC name is 1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole
PubChem CID158059455
Molecular FormulaC56H60FIN6
Molecular Weight958.04 g/mol
Exact Mass957.39
IUPAC Name1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccc([123I])cc2)CC1.[18F]Cc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H30FN3.C28H30IN3/c29-21-28-30-26-13-7-8-14-27(26)32(28)24-15-18-31(19-16-24)20-17-25(22-9-3-1-4-10-22)23-11-5-2-6-12-23;1-21-30-27-9-5-6-10-28(27)32(21)25-15-18-31(19-16-25)20-17-26(22-7-3-2-4-8-22)23-11-13-24(29)14-12-23/h1-14,24-25H,15-21H2;2-14,25-26H,15-20H2,1H3/i29-1;29-4
InChIKeyFKMAOVKCDQDFHH-OCSCMUNQSA-N
XLogP13.17
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.04
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole?
The IUPAC name of 1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole (CID 158059455) is 1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole?
The canonical SMILES for 1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole is Cc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccc([123I])cc2)CC1.[18F]Cc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole?
The InChIKey is FKMAOVKCDQDFHH-OCSCMUNQSA-N. The full InChI is InChI=1S/C28H30FN3.C28H30IN3/c29-21-28-30-26-13-7-8-14-27(26)32(28)24-15-18-31(19-16-24)20-17-25(22-9-3-1-4-10-22)23-11-5-2-6-12-23;1-21-30-27-9-5-6-10-28(27)32(21)25-15-18-31(19-16-25)20-17-26(22-7-3-2-4-8-22)23-11-13-24(29)14-12-23/h1-14,24-25H,15-21H2;2-14,25-26H,15-20H2,1H3/i29-1;29-4.
What are the key properties of 1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole?
1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole has a molecular weight of 958.04 g/mol, XLogP of 13.17, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-((18F)fluoromethyl)benzimidazole;1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole is sourced from PubChem (CID 158059455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).