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

C35H39FN4O6 — CID 16729589

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCOCC(=O)N(C)c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C35H39FN4O6/c1-38(33(41)22-44-2)26-9-13-31(39-14-16-45-17-15-39)24(18-26)21-46-27-10-11-28(29(36)20-27)34-37-30-19-23(35(42)43)8-12-32(30)40(34)25-6-4-3-5-7-25/h8-13,18-20,25H,3-7,14-17,21-22H2,1-2H3,(H,42,43)
InChIKeyCOXXOVDZYPMOTJ-UHFFFAOYSA-N
MW630.72 g/mol
LogP6.07
Rot. Bonds10

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

1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 16729589) has the molecular formula C35H39FN4O6 and a molecular weight of 630.72 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID16729589
Molecular FormulaC35H39FN4O6
Molecular Weight630.72 g/mol
Exact Mass630.29
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCOCC(=O)N(C)c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C35H39FN4O6/c1-38(33(41)22-44-2)26-9-13-31(39-14-16-45-17-15-39)24(18-26)21-46-27-10-11-28(29(36)20-27)34-37-30-19-23(35(42)43)8-12-32(30)40(34)25-6-4-3-5-7-25/h8-13,18-20,25H,3-7,14-17,21-22H2,1-2H3,(H,42,43)
InChIKeyCOXXOVDZYPMOTJ-UHFFFAOYSA-N
XLogP6.07
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 16729589) is 1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is COCC(=O)N(C)c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is COXXOVDZYPMOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O6/c1-38(33(41)22-44-2)26-9-13-31(39-14-16-45-17-15-39)24(18-26)21-46-27-10-11-28(29(36)20-27)34-37-30-19-23(35(42)43)8-12-32(30)40(34)25-6-4-3-5-7-25/h8-13,18-20,25H,3-7,14-17,21-22H2,1-2H3,(H,42,43).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 630.72 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methylamino]-2-morpholin-4-ylphenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 16729589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).