5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole

C23H24F5N3S — CID 11397231

IUPAC5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole
SMILESFc1ccc(SCCCN2CCC(n3c(CC(F)(F)F)nc4cc(F)ccc43)CC2)cc1
InChIInChI=1S/C23H24F5N3S/c24-16-2-5-19(6-3-16)32-13-1-10-30-11-8-18(9-12-30)31-21-7-4-17(25)14-20(21)29-22(31)15-23(26,27)28/h2-7,14,18H,1,8-13,15H2
InChIKeyCBWIHQUMXLBCET-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.24
Rot. Bonds7

About 5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole

5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole (PubChem CID 11397231) has the molecular formula C23H24F5N3S and a molecular weight of 469.52 g/mol. Its IUPAC name is 5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole.

Molecular Properties

Compound Name5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole
PubChem CID11397231
Molecular FormulaC23H24F5N3S
Molecular Weight469.52 g/mol
Exact Mass469.16
IUPAC Name5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole
SMILESFc1ccc(SCCCN2CCC(n3c(CC(F)(F)F)nc4cc(F)ccc43)CC2)cc1
InChIInChI=1S/C23H24F5N3S/c24-16-2-5-19(6-3-16)32-13-1-10-30-11-8-18(9-12-30)31-21-7-4-17(25)14-20(21)29-22(31)15-23(26,27)28/h2-7,14,18H,1,8-13,15H2
InChIKeyCBWIHQUMXLBCET-UHFFFAOYSA-N
XLogP6.24
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole?
The IUPAC name of 5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole (CID 11397231) is 5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole.
What is the SMILES notation for 5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole?
The canonical SMILES for 5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole is Fc1ccc(SCCCN2CCC(n3c(CC(F)(F)F)nc4cc(F)ccc43)CC2)cc1.
What is the InChIKey of 5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole?
The InChIKey is CBWIHQUMXLBCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N3S/c24-16-2-5-19(6-3-16)32-13-1-10-30-11-8-18(9-12-30)31-21-7-4-17(25)14-20(21)29-22(31)15-23(26,27)28/h2-7,14,18H,1,8-13,15H2.
What are the key properties of 5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole?
5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole has a molecular weight of 469.52 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)benzimidazole is sourced from PubChem (CID 11397231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).