1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole

C33H33FN4O — CID 11540902

IUPAC1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole
SMILESFc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H33FN4O/c34-27-10-15-32-31(24-27)36-33(30-9-4-5-18-35-30)38(32)28-11-13-29(14-12-28)39-22-6-19-37-20-16-26(17-21-37)23-25-7-2-1-3-8-25/h1-5,7-15,18,24,26H,6,16-17,19-23H2
InChIKeyLCBCWRXFGAQTSR-UHFFFAOYSA-N
MW520.65 g/mol
LogP6.95
Rot. Bonds9

About 1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole

1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole (PubChem CID 11540902) has the molecular formula C33H33FN4O and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole.

Molecular Properties

Compound Name1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole
PubChem CID11540902
Molecular FormulaC33H33FN4O
Molecular Weight520.65 g/mol
Exact Mass520.26
IUPAC Name1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole
SMILESFc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H33FN4O/c34-27-10-15-32-31(24-27)36-33(30-9-4-5-18-35-30)38(32)28-11-13-29(14-12-28)39-22-6-19-37-20-16-26(17-21-37)23-25-7-2-1-3-8-25/h1-5,7-15,18,24,26H,6,16-17,19-23H2
InChIKeyLCBCWRXFGAQTSR-UHFFFAOYSA-N
XLogP6.95
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole?
The IUPAC name of 1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole (CID 11540902) is 1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole.
What is the SMILES notation for 1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole?
The canonical SMILES for 1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole is Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole?
The InChIKey is LCBCWRXFGAQTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O/c34-27-10-15-32-31(24-27)36-33(30-9-4-5-18-35-30)38(32)28-11-13-29(14-12-28)39-22-6-19-37-20-16-26(17-21-37)23-25-7-2-1-3-8-25/h1-5,7-15,18,24,26H,6,16-17,19-23H2.
What are the key properties of 1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole?
1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole has a molecular weight of 520.65 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-benzylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole is sourced from PubChem (CID 11540902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).