1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid

C31H27FN4O3 — CID 15956785

IUPAC1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3cccnc3)c3cccnc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C31H27FN4O3/c32-26-17-24(39-29(21-6-4-14-33-18-21)22-7-5-15-34-19-22)11-12-25(26)30-35-27-16-20(31(37)38)10-13-28(27)36(30)23-8-2-1-3-9-23/h4-7,10-19,23,29H,1-3,8-9H2,(H,37,38)
InChIKeyGUDDSFDGSKXACG-UHFFFAOYSA-N
MW522.58 g/mol
LogP7.00
Rot. Bonds7

About 1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid (PubChem CID 15956785) has the molecular formula C31H27FN4O3 and a molecular weight of 522.58 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid
PubChem CID15956785
Molecular FormulaC31H27FN4O3
Molecular Weight522.58 g/mol
Exact Mass522.21
IUPAC Name1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3cccnc3)c3cccnc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C31H27FN4O3/c32-26-17-24(39-29(21-6-4-14-33-18-21)22-7-5-15-34-19-22)11-12-25(26)30-35-27-16-20(31(37)38)10-13-28(27)36(30)23-8-2-1-3-9-23/h4-7,10-19,23,29H,1-3,8-9H2,(H,37,38)
InChIKeyGUDDSFDGSKXACG-UHFFFAOYSA-N
XLogP7.00
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid (CID 15956785) is 1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3cccnc3)c3cccnc3)cc1F)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid?
The InChIKey is GUDDSFDGSKXACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3/c32-26-17-24(39-29(21-6-4-14-33-18-21)22-7-5-15-34-19-22)11-12-25(26)30-35-27-16-20(31(37)38)10-13-28(27)36(30)23-8-2-1-3-9-23/h4-7,10-19,23,29H,1-3,8-9H2,(H,37,38).
What are the key properties of 1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid has a molecular weight of 522.58 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 15956785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).