2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole

C27H33ClFN3 — CID 25208245

IUPAC2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole
SMILESCC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C27H33ClFN3/c1-27(15-7-3-2-4-8-16-27)31-17-13-21(14-18-31)32-25-10-6-5-9-24(25)30-26(32)20-11-12-23(29)22(28)19-20/h5-6,9-12,19,21H,2-4,7-8,13-18H2,1H3
InChIKeyMIFPMFZKWFDLIO-UHFFFAOYSA-N
MW454.03 g/mol
LogP7.64
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole

2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole (PubChem CID 25208245) has the molecular formula C27H33ClFN3 and a molecular weight of 454.03 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole
PubChem CID25208245
Molecular FormulaC27H33ClFN3
Molecular Weight454.03 g/mol
Exact Mass453.23
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole
SMILESCC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C27H33ClFN3/c1-27(15-7-3-2-4-8-16-27)31-17-13-21(14-18-31)32-25-10-6-5-9-24(25)30-26(32)20-11-12-23(29)22(28)19-20/h5-6,9-12,19,21H,2-4,7-8,13-18H2,1H3
InChIKeyMIFPMFZKWFDLIO-UHFFFAOYSA-N
XLogP7.64
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.03
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole (CID 25208245) is 2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole is CC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole?
The InChIKey is MIFPMFZKWFDLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3/c1-27(15-7-3-2-4-8-16-27)31-17-13-21(14-18-31)32-25-10-6-5-9-24(25)30-26(32)20-11-12-23(29)22(28)19-20/h5-6,9-12,19,21H,2-4,7-8,13-18H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole?
2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole has a molecular weight of 454.03 g/mol, XLogP of 7.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole is sourced from PubChem (CID 25208245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).