3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine

C47H27F4N3OS — CID 171051827

IUPAC3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine
SMILESFc1ccc(-c2cnc3c(c2)sc2c(-c4nc5ccccc5n4-c4ccccc4)cc(Oc4cc(-c5ccc6ccccc6c5)cc(C(F)(F)F)c4)cc23)cc1
InChIInChI=1S/C47H27F4N3OS/c48-35-18-16-29(17-19-35)33-23-43-44(52-27-33)39-25-38(26-40(45(39)56-43)46-53-41-12-6-7-13-42(41)54(46)36-10-2-1-3-11-36)55-37-22-32(21-34(24-37)47(49,50)51)31-15-14-28-8-4-5-9-30(28)20-31/h1-27H
InChIKeyKLWPVMOFOCDKOM-UHFFFAOYSA-N
MW757.81 g/mol
LogP13.89
Rot. Bonds6

About 3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine

3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine (PubChem CID 171051827) has the molecular formula C47H27F4N3OS and a molecular weight of 757.81 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine
PubChem CID171051827
Molecular FormulaC47H27F4N3OS
Molecular Weight757.81 g/mol
Exact Mass757.18
IUPAC Name3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine
SMILESFc1ccc(-c2cnc3c(c2)sc2c(-c4nc5ccccc5n4-c4ccccc4)cc(Oc4cc(-c5ccc6ccccc6c5)cc(C(F)(F)F)c4)cc23)cc1
InChIInChI=1S/C47H27F4N3OS/c48-35-18-16-29(17-19-35)33-23-43-44(52-27-33)39-25-38(26-40(45(39)56-43)46-53-41-12-6-7-13-42(41)54(46)36-10-2-1-3-11-36)55-37-22-32(21-34(24-37)47(49,50)51)31-15-14-28-8-4-5-9-30(28)20-31/h1-27H
InChIKeyKLWPVMOFOCDKOM-UHFFFAOYSA-N
XLogP13.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.81
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine (CID 171051827) is 3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine is Fc1ccc(-c2cnc3c(c2)sc2c(-c4nc5ccccc5n4-c4ccccc4)cc(Oc4cc(-c5ccc6ccccc6c5)cc(C(F)(F)F)c4)cc23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is KLWPVMOFOCDKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27F4N3OS/c48-35-18-16-29(17-19-35)33-23-43-44(52-27-33)39-25-38(26-40(45(39)56-43)46-53-41-12-6-7-13-42(41)54(46)36-10-2-1-3-11-36)55-37-22-32(21-34(24-37)47(49,50)51)31-15-14-28-8-4-5-9-30(28)20-31/h1-27H.
What are the key properties of 3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine?
3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 757.81 g/mol, XLogP of 13.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-[3-naphthalen-2-yl-5-(trifluoromethyl)phenoxy]-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 171051827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).