2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C34H26F2N4O2 — CID 5276029

IUPAC2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c1)n2C1CCCCC1
InChIInChI=1S/C34H26F2N4O2/c35-24-12-6-20(7-13-24)31-32(21-8-14-25(36)15-9-21)38-28-18-22(10-16-27(28)37-31)33-39-29-19-23(34(41)42)11-17-30(29)40(33)26-4-2-1-3-5-26/h6-19,26H,1-5H2,(H,41,42)
InChIKeyLUOJEGFHSPQFTL-UHFFFAOYSA-N
MW560.60 g/mol
LogP8.46
Rot. Bonds5

About 2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276029) has the molecular formula C34H26F2N4O2 and a molecular weight of 560.60 g/mol. Its IUPAC name is 2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276029
Molecular FormulaC34H26F2N4O2
Molecular Weight560.60 g/mol
Exact Mass560.20
IUPAC Name2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c1)n2C1CCCCC1
InChIInChI=1S/C34H26F2N4O2/c35-24-12-6-20(7-13-24)31-32(21-8-14-25(36)15-9-21)38-28-18-22(10-16-27(28)37-31)33-39-29-19-23(34(41)42)11-17-30(29)40(33)26-4-2-1-3-5-26/h6-19,26H,1-5H2,(H,41,42)
InChIKeyLUOJEGFHSPQFTL-UHFFFAOYSA-N
XLogP8.46
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276029) is 2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is LUOJEGFHSPQFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N4O2/c35-24-12-6-20(7-13-24)31-32(21-8-14-25(36)15-9-21)38-28-18-22(10-16-27(28)37-31)33-39-29-19-23(34(41)42)11-17-30(29)40(33)26-4-2-1-3-5-26/h6-19,26H,1-5H2,(H,41,42).
What are the key properties of 2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 560.60 g/mol, XLogP of 8.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).