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

C35H39FN4O5 — CID 16729592

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C35H39FN4O5/c1-22(2)37-34(41)23-8-12-31(39-14-16-44-17-15-39)25(18-23)21-45-27-10-11-28(29(36)20-27)33-38-30-19-24(35(42)43)9-13-32(30)40(33)26-6-4-3-5-7-26/h8-13,18-20,22,26H,3-7,14-17,21H2,1-2H3,(H,37,41)(H,42,43)
InChIKeyBDALAEHUVACMSR-UHFFFAOYSA-N
MW614.72 g/mol
LogP6.60
Rot. Bonds9

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

1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 16729592) has the molecular formula C35H39FN4O5 and a molecular weight of 614.72 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID16729592
Molecular FormulaC35H39FN4O5
Molecular Weight614.72 g/mol
Exact Mass614.29
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C35H39FN4O5/c1-22(2)37-34(41)23-8-12-31(39-14-16-44-17-15-39)25(18-23)21-45-27-10-11-28(29(36)20-27)33-38-30-19-24(35(42)43)9-13-32(30)40(33)26-6-4-3-5-7-26/h8-13,18-20,22,26H,3-7,14-17,21H2,1-2H3,(H,37,41)(H,42,43)
InChIKeyBDALAEHUVACMSR-UHFFFAOYSA-N
XLogP6.60
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 16729592) is 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is CC(C)NC(=O)c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is BDALAEHUVACMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O5/c1-22(2)37-34(41)23-8-12-31(39-14-16-44-17-15-39)25(18-23)21-45-27-10-11-28(29(36)20-27)33-38-30-19-24(35(42)43)9-13-32(30)40(33)26-6-4-3-5-7-26/h8-13,18-20,22,26H,3-7,14-17,21H2,1-2H3,(H,37,41)(H,42,43).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 614.72 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 16729592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).