2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C33H27F3N2O3 — CID 10120254

IUPAC2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(F)cc3)c3ccc(F)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C33H27F3N2O3/c34-23-11-6-20(7-12-23)31(21-8-13-24(35)14-9-21)41-26-15-16-27(28(36)19-26)32-37-29-18-22(33(39)40)10-17-30(29)38(32)25-4-2-1-3-5-25/h6-19,25,31H,1-5H2,(H,39,40)
InChIKeyQYYBLDFJIHIIFI-UHFFFAOYSA-N
MW556.58 g/mol
LogP8.49
Rot. Bonds7

About 2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 10120254) has the molecular formula C33H27F3N2O3 and a molecular weight of 556.58 g/mol. Its IUPAC name is 2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID10120254
Molecular FormulaC33H27F3N2O3
Molecular Weight556.58 g/mol
Exact Mass556.20
IUPAC Name2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(F)cc3)c3ccc(F)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C33H27F3N2O3/c34-23-11-6-20(7-12-23)31(21-8-13-24(35)14-9-21)41-26-15-16-27(28(36)19-26)32-37-29-18-22(33(39)40)10-17-30(29)38(32)25-4-2-1-3-5-25/h6-19,25,31H,1-5H2,(H,39,40)
InChIKeyQYYBLDFJIHIIFI-UHFFFAOYSA-N
XLogP8.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 10120254) is 2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(F)cc3)c3ccc(F)cc3)cc1F)n2C1CCCCC1.
What is the InChIKey of 2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is QYYBLDFJIHIIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O3/c34-23-11-6-20(7-12-23)31(21-8-13-24(35)14-9-21)41-26-15-16-27(28(36)19-26)32-37-29-18-22(33(39)40)10-17-30(29)38(32)25-4-2-1-3-5-25/h6-19,25,31H,1-5H2,(H,39,40).
What are the key properties of 2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 556.58 g/mol, XLogP of 8.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-fluorophenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 10120254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).