5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole

C25H17F4N3OS — CID 71057133

IUPAC5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
SMILESC[C@@H](Oc1csc(-n2cnc3cc(-c4ccnc(F)c4)ccc32)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H17F4N3OS/c1-15(19-4-2-3-5-20(19)25(27,28)29)33-18-12-24(34-13-18)32-14-31-21-10-16(6-7-22(21)32)17-8-9-30-23(26)11-17/h2-15H,1H3/t15-/m1/s1
InChIKeyONHPGIXHSGQAAO-OAHLLOKOSA-N
MW483.49 g/mol
LogP7.45
Rot. Bonds5

About 5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole

5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole (PubChem CID 71057133) has the molecular formula C25H17F4N3OS and a molecular weight of 483.49 g/mol. Its IUPAC name is 5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole.

Molecular Properties

Compound Name5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
PubChem CID71057133
Molecular FormulaC25H17F4N3OS
Molecular Weight483.49 g/mol
Exact Mass483.10
IUPAC Name5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
SMILESC[C@@H](Oc1csc(-n2cnc3cc(-c4ccnc(F)c4)ccc32)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H17F4N3OS/c1-15(19-4-2-3-5-20(19)25(27,28)29)33-18-12-24(34-13-18)32-14-31-21-10-16(6-7-22(21)32)17-8-9-30-23(26)11-17/h2-15H,1H3/t15-/m1/s1
InChIKeyONHPGIXHSGQAAO-OAHLLOKOSA-N
XLogP7.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole?
The IUPAC name of 5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole (CID 71057133) is 5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole.
What is the SMILES notation for 5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole?
The canonical SMILES for 5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole is C[C@@H](Oc1csc(-n2cnc3cc(-c4ccnc(F)c4)ccc32)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole?
The InChIKey is ONHPGIXHSGQAAO-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H17F4N3OS/c1-15(19-4-2-3-5-20(19)25(27,28)29)33-18-12-24(34-13-18)32-14-31-21-10-16(6-7-22(21)32)17-8-9-30-23(26)11-17/h2-15H,1H3/t15-/m1/s1.
What are the key properties of 5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole?
5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole has a molecular weight of 483.49 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole is sourced from PubChem (CID 71057133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).