ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate

C23H22ClFN2O2 — CID 156558514

IUPACethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3cc(-c4ccc(Cl)c(F)c4)ccc3n2)CC1
InChIInChI=1S/C23H22ClFN2O2/c1-2-29-23(28)15-9-11-27(12-10-15)22-8-5-18-13-16(4-7-21(18)26-22)17-3-6-19(24)20(25)14-17/h3-8,13-15H,2,9-12H2,1H3
InChIKeyGRTGJAVTJMYXCD-UHFFFAOYSA-N
MW412.89 g/mol
LogP5.47
Rot. Bonds4

About ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate (PubChem CID 156558514) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate
PubChem CID156558514
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC Nameethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3cc(-c4ccc(Cl)c(F)c4)ccc3n2)CC1
InChIInChI=1S/C23H22ClFN2O2/c1-2-29-23(28)15-9-11-27(12-10-15)22-8-5-18-13-16(4-7-21(18)26-22)17-3-6-19(24)20(25)14-17/h3-8,13-15H,2,9-12H2,1H3
InChIKeyGRTGJAVTJMYXCD-UHFFFAOYSA-N
XLogP5.47
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate (CID 156558514) is ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc3cc(-c4ccc(Cl)c(F)c4)ccc3n2)CC1.
What is the InChIKey of ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate?
The InChIKey is GRTGJAVTJMYXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2/c1-2-29-23(28)15-9-11-27(12-10-15)22-8-5-18-13-16(4-7-21(18)26-22)17-3-6-19(24)20(25)14-17/h3-8,13-15H,2,9-12H2,1H3.
What are the key properties of ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate?
ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 412.89 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(4-chloro-3-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 156558514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).