1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid

C31H32FN3O4 — CID 16729585

IUPAC1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3N3CCOCC3)cc1F)n2C1CCCCC1
InChIInChI=1S/C31H32FN3O4/c32-26-19-24(39-20-22-6-4-5-9-28(22)34-14-16-38-17-15-34)11-12-25(26)30-33-27-18-21(31(36)37)10-13-29(27)35(30)23-7-2-1-3-8-23/h4-6,9-13,18-19,23H,1-3,7-8,14-17,20H2,(H,36,37)
InChIKeyOZBPWGOVWZUWRL-UHFFFAOYSA-N
MW529.61 g/mol
LogP6.46
Rot. Bonds7

About 1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 16729585) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID16729585
Molecular FormulaC31H32FN3O4
Molecular Weight529.61 g/mol
Exact Mass529.24
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3N3CCOCC3)cc1F)n2C1CCCCC1
InChIInChI=1S/C31H32FN3O4/c32-26-19-24(39-20-22-6-4-5-9-28(22)34-14-16-38-17-15-34)11-12-25(26)30-33-27-18-21(31(36)37)10-13-29(27)35(30)23-7-2-1-3-8-23/h4-6,9-13,18-19,23H,1-3,7-8,14-17,20H2,(H,36,37)
InChIKeyOZBPWGOVWZUWRL-UHFFFAOYSA-N
XLogP6.46
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 16729585) is 1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3N3CCOCC3)cc1F)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is OZBPWGOVWZUWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O4/c32-26-19-24(39-20-22-6-4-5-9-28(22)34-14-16-38-17-15-34)11-12-25(26)30-33-27-18-21(31(36)37)10-13-29(27)35(30)23-7-2-1-3-8-23/h4-6,9-13,18-19,23H,1-3,7-8,14-17,20H2,(H,36,37).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 529.61 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 16729585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).