2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C34H37FN4O5 — CID 11192704

IUPAC2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)N(C)c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C34H37FN4O5/c1-22(40)37(2)26-9-13-31(38-14-16-43-17-15-38)24(18-26)21-44-27-10-11-28(29(35)20-27)33-36-30-19-23(34(41)42)8-12-32(30)39(33)25-6-4-3-5-7-25/h8-13,18-20,25H,3-7,14-17,21H2,1-2H3,(H,41,42)
InChIKeyDHLDYPKWVHUQLZ-UHFFFAOYSA-N
MW600.69 g/mol
LogP6.44
Rot. Bonds8

About 2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11192704) has the molecular formula C34H37FN4O5 and a molecular weight of 600.69 g/mol. Its IUPAC name is 2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11192704
Molecular FormulaC34H37FN4O5
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC Name2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)N(C)c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C34H37FN4O5/c1-22(40)37(2)26-9-13-31(38-14-16-43-17-15-38)24(18-26)21-44-27-10-11-28(29(35)20-27)33-36-30-19-23(34(41)42)8-12-32(30)39(33)25-6-4-3-5-7-25/h8-13,18-20,25H,3-7,14-17,21H2,1-2H3,(H,41,42)
InChIKeyDHLDYPKWVHUQLZ-UHFFFAOYSA-N
XLogP6.44
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11192704) is 2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(=O)N(C)c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is DHLDYPKWVHUQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O5/c1-22(40)37(2)26-9-13-31(38-14-16-43-17-15-38)24(18-26)21-44-27-10-11-28(29(35)20-27)33-36-30-19-23(34(41)42)8-12-32(30)39(33)25-6-4-3-5-7-25/h8-13,18-20,25H,3-7,14-17,21H2,1-2H3,(H,41,42).
What are the key properties of 2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 600.69 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[acetyl(methyl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11192704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).