1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole

C40H36FN5O — CID 73292020

IUPAC1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
SMILESFc1ccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIInChI=1S/C40H36FN5O/c41-32-18-14-28(15-19-32)26-45-36-12-6-4-10-34(36)43-39(45)31-16-20-33(21-17-31)47-27-38(29-22-24-42-25-23-29)46-37-13-7-5-11-35(37)44-40(46)30-8-2-1-3-9-30/h1-21,29,38,42H,22-27H2
InChIKeyDBEWFHNIASFCDS-UHFFFAOYSA-N
MW621.76 g/mol
LogP8.53
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole

1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole (PubChem CID 73292020) has the molecular formula C40H36FN5O and a molecular weight of 621.76 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
PubChem CID73292020
Molecular FormulaC40H36FN5O
Molecular Weight621.76 g/mol
Exact Mass621.29
IUPAC Name1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
SMILESFc1ccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIInChI=1S/C40H36FN5O/c41-32-18-14-28(15-19-32)26-45-36-12-6-4-10-34(36)43-39(45)31-16-20-33(21-17-31)47-27-38(29-22-24-42-25-23-29)46-37-13-7-5-11-35(37)44-40(46)30-8-2-1-3-9-30/h1-21,29,38,42H,22-27H2
InChIKeyDBEWFHNIASFCDS-UHFFFAOYSA-N
XLogP8.53
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole (CID 73292020) is 1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole is Fc1ccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole?
The InChIKey is DBEWFHNIASFCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36FN5O/c41-32-18-14-28(15-19-32)26-45-36-12-6-4-10-34(36)43-39(45)31-16-20-33(21-17-31)47-27-38(29-22-24-42-25-23-29)46-37-13-7-5-11-35(37)44-40(46)30-8-2-1-3-9-30/h1-21,29,38,42H,22-27H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole?
1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole has a molecular weight of 621.76 g/mol, XLogP of 8.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole is sourced from PubChem (CID 73292020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).