1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

C39H37F2N3O5 — CID 23515475

IUPAC1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(F)cc3)c3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1
InChIInChI=1S/C39H37F2N3O5/c40-28-12-9-24(10-13-28)36(25-5-4-6-26(21-25)38(46)43-19-17-30(45)18-20-43)49-31-14-15-32(33(41)23-31)37-42-34-22-27(39(47)48)11-16-35(34)44(37)29-7-2-1-3-8-29/h4-6,9-16,21-23,29-30,36,45H,1-3,7-8,17-20H2,(H,47,48)
InChIKeyLWOQLFXEJKVCKT-UHFFFAOYSA-N
MW665.74 g/mol
LogP7.95
Rot. Bonds8

About 1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515475) has the molecular formula C39H37F2N3O5 and a molecular weight of 665.74 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515475
Molecular FormulaC39H37F2N3O5
Molecular Weight665.74 g/mol
Exact Mass665.27
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(F)cc3)c3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1
InChIInChI=1S/C39H37F2N3O5/c40-28-12-9-24(10-13-28)36(25-5-4-6-26(21-25)38(46)43-19-17-30(45)18-20-43)49-31-14-15-32(33(41)23-31)37-42-34-22-27(39(47)48)11-16-35(34)44(37)29-7-2-1-3-8-29/h4-6,9-16,21-23,29-30,36,45H,1-3,7-8,17-20H2,(H,47,48)
InChIKeyLWOQLFXEJKVCKT-UHFFFAOYSA-N
XLogP7.95
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.74
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 23515475) is 1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(F)cc3)c3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is LWOQLFXEJKVCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F2N3O5/c40-28-12-9-24(10-13-28)36(25-5-4-6-26(21-25)38(46)43-19-17-30(45)18-20-43)49-31-14-15-32(33(41)23-31)37-42-34-22-27(39(47)48)11-16-35(34)44(37)29-7-2-1-3-8-29/h4-6,9-16,21-23,29-30,36,45H,1-3,7-8,17-20H2,(H,47,48).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 665.74 g/mol, XLogP of 7.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).