1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole

C28H34F3N3 — CID 25207946

IUPAC1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole
SMILESCC1(N2CCC(n3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C28H34F3N3/c1-27(16-7-3-2-4-8-17-27)33-18-14-23(15-19-33)34-25-13-6-5-12-24(25)32-26(34)21-10-9-11-22(20-21)28(29,30)31/h5-6,9-13,20,23H,2-4,7-8,14-19H2,1H3
InChIKeyHQBSTEJSIZHCBP-UHFFFAOYSA-N
MW469.60 g/mol
LogP7.86
Rot. Bonds3

About 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole

1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole (PubChem CID 25207946) has the molecular formula C28H34F3N3 and a molecular weight of 469.60 g/mol. Its IUPAC name is 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole
PubChem CID25207946
Molecular FormulaC28H34F3N3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC Name1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole
SMILESCC1(N2CCC(n3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C28H34F3N3/c1-27(16-7-3-2-4-8-17-27)33-18-14-23(15-19-33)34-25-13-6-5-12-24(25)32-26(34)21-10-9-11-22(20-21)28(29,30)31/h5-6,9-13,20,23H,2-4,7-8,14-19H2,1H3
InChIKeyHQBSTEJSIZHCBP-UHFFFAOYSA-N
XLogP7.86
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole?
The IUPAC name of 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole (CID 25207946) is 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole.
What is the SMILES notation for 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole?
The canonical SMILES for 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole is CC1(N2CCC(n3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)CCCCCCC1.
What is the InChIKey of 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole?
The InChIKey is HQBSTEJSIZHCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3/c1-27(16-7-3-2-4-8-17-27)33-18-14-23(15-19-33)34-25-13-6-5-12-24(25)32-26(34)21-10-9-11-22(20-21)28(29,30)31/h5-6,9-13,20,23H,2-4,7-8,14-19H2,1H3.
What are the key properties of 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole?
1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole has a molecular weight of 469.60 g/mol, XLogP of 7.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazole is sourced from PubChem (CID 25207946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).