4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C28H37ClFN3O5Si — CID 67405175

IUPAC4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2c1[nH]c(=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C28H37ClFN3O5Si/c1-19(38-17-28(20-5-7-22(30)8-6-20)9-11-32(12-10-28)27(35)36)23-15-21(29)16-24-25(23)31-26(34)33(24)18-37-13-14-39(2,3)4/h5-8,15-16,19H,9-14,17-18H2,1-4H3,(H,31,34)(H,35,36)
InChIKeyOQNMRTFSEICRJZ-UHFFFAOYSA-N
MW578.16 g/mol
LogP6.22
Rot. Bonds10

About 4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 67405175) has the molecular formula C28H37ClFN3O5Si and a molecular weight of 578.16 g/mol. Its IUPAC name is 4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID67405175
Molecular FormulaC28H37ClFN3O5Si
Molecular Weight578.16 g/mol
Exact Mass577.22
IUPAC Name4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2c1[nH]c(=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C28H37ClFN3O5Si/c1-19(38-17-28(20-5-7-22(30)8-6-20)9-11-32(12-10-28)27(35)36)23-15-21(29)16-24-25(23)31-26(34)33(24)18-37-13-14-39(2,3)4/h5-8,15-16,19H,9-14,17-18H2,1-4H3,(H,31,34)(H,35,36)
InChIKeyOQNMRTFSEICRJZ-UHFFFAOYSA-N
XLogP6.22
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.16
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 67405175) is 4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is CC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2c1[nH]c(=O)n2COCC[Si](C)(C)C.
What is the InChIKey of 4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is OQNMRTFSEICRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN3O5Si/c1-19(38-17-28(20-5-7-22(30)8-6-20)9-11-32(12-10-28)27(35)36)23-15-21(29)16-24-25(23)31-26(34)33(24)18-37-13-14-39(2,3)4/h5-8,15-16,19H,9-14,17-18H2,1-4H3,(H,31,34)(H,35,36).
What are the key properties of 4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 578.16 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-chloro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3H-benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67405175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).