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

C33H35FN4O5 — CID 11227075

IUPAC2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)Nc1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C33H35FN4O5/c1-21(39)35-24-8-12-30(37-13-15-42-16-14-37)23(17-24)20-43-26-9-10-27(28(34)19-26)32-36-29-18-22(33(40)41)7-11-31(29)38(32)25-5-3-2-4-6-25/h7-12,17-19,25H,2-6,13-16,20H2,1H3,(H,35,39)(H,40,41)
InChIKeyGMDSXFMEFRRVSQ-UHFFFAOYSA-N
MW586.66 g/mol
LogP6.42
Rot. Bonds8

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

2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11227075) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11227075
Molecular FormulaC33H35FN4O5
Molecular Weight586.66 g/mol
Exact Mass586.26
IUPAC Name2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)Nc1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C33H35FN4O5/c1-21(39)35-24-8-12-30(37-13-15-42-16-14-37)23(17-24)20-43-26-9-10-27(28(34)19-26)32-36-29-18-22(33(40)41)7-11-31(29)38(32)25-5-3-2-4-6-25/h7-12,17-19,25H,2-6,13-16,20H2,1H3,(H,35,39)(H,40,41)
InChIKeyGMDSXFMEFRRVSQ-UHFFFAOYSA-N
XLogP6.42
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid with MolForge

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Related Compounds

Jtk-109
CID 11686018
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
CID 118706742
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
KSP Inhibitor, 4g
CID 25164869
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 490759
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[[2-(4-Chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 513150
5-[[4-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 3012719
(R)-2-(4-ethoxybenzyl)-N,N-diethyl-1-((1-methylpiperidin-2-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 9825614
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11227075) is 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(=O)Nc1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is GMDSXFMEFRRVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-21(39)35-24-8-12-30(37-13-15-42-16-14-37)23(17-24)20-43-26-9-10-27(28(34)19-26)32-36-29-18-22(33(40)41)7-11-31(29)38(32)25-5-3-2-4-6-25/h7-12,17-19,25H,2-6,13-16,20H2,1H3,(H,35,39)(H,40,41).
What are the key properties of 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 586.66 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11227075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).