5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole

C29H23F4N3O2 — CID 118009837

IUPAC5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole
SMILESCOc1cc(C(C)n2cnc3cc(-c4ccc(F)cc4)ccc32)ccc1OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H23F4N3O2/c1-18(36-17-35-24-13-22(6-10-25(24)36)20-4-8-23(30)9-5-20)21-7-11-26(27(14-21)37-2)38-16-19-3-12-28(34-15-19)29(31,32)33/h3-15,17-18H,16H2,1-2H3
InChIKeyVDEKULFJRYJXEM-UHFFFAOYSA-N
MW521.51 g/mol
LogP7.45
Rot. Bonds7

About 5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole

5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole (PubChem CID 118009837) has the molecular formula C29H23F4N3O2 and a molecular weight of 521.51 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole
PubChem CID118009837
Molecular FormulaC29H23F4N3O2
Molecular Weight521.51 g/mol
Exact Mass521.17
IUPAC Name5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole
SMILESCOc1cc(C(C)n2cnc3cc(-c4ccc(F)cc4)ccc32)ccc1OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H23F4N3O2/c1-18(36-17-35-24-13-22(6-10-25(24)36)20-4-8-23(30)9-5-20)21-7-11-26(27(14-21)37-2)38-16-19-3-12-28(34-15-19)29(31,32)33/h3-15,17-18H,16H2,1-2H3
InChIKeyVDEKULFJRYJXEM-UHFFFAOYSA-N
XLogP7.45
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole?
The IUPAC name of 5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole (CID 118009837) is 5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole.
What is the SMILES notation for 5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole?
The canonical SMILES for 5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole is COc1cc(C(C)n2cnc3cc(-c4ccc(F)cc4)ccc32)ccc1OCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole?
The InChIKey is VDEKULFJRYJXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O2/c1-18(36-17-35-24-13-22(6-10-25(24)36)20-4-8-23(30)9-5-20)21-7-11-26(27(14-21)37-2)38-16-19-3-12-28(34-15-19)29(31,32)33/h3-15,17-18H,16H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole?
5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole has a molecular weight of 521.51 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]benzimidazole is sourced from PubChem (CID 118009837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).