ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate

C22H23ClFN3O2 — CID 73292195

IUPACethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H23ClFN3O2/c1-2-29-21(28)15-10-12-26(13-11-15)22-25-19-8-3-4-9-20(19)27(22)14-16-17(23)6-5-7-18(16)24/h3-9,15H,2,10-14H2,1H3
InChIKeyOQZLMELSMWWWFC-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.66
Rot. Bonds5

About ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate

ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate (PubChem CID 73292195) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
PubChem CID73292195
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Nameethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H23ClFN3O2/c1-2-29-21(28)15-10-12-26(13-11-15)22-25-19-8-3-4-9-20(19)27(22)14-16-17(23)6-5-7-18(16)24/h3-9,15H,2,10-14H2,1H3
InChIKeyOQZLMELSMWWWFC-UHFFFAOYSA-N
XLogP4.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate (CID 73292195) is ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate?
The InChIKey is OQZLMELSMWWWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-2-29-21(28)15-10-12-26(13-11-15)22-25-19-8-3-4-9-20(19)27(22)14-16-17(23)6-5-7-18(16)24/h3-9,15H,2,10-14H2,1H3.
What are the key properties of ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate?
ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate has a molecular weight of 415.90 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 73292195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).