1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid

C21H18ClFN2O2 — CID 174215047

IUPAC1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc3cc(-c4ccc(F)c(Cl)c4)ccc3n2)CC1
InChIInChI=1S/C21H18ClFN2O2/c22-17-12-15(1-4-18(17)23)14-2-5-19-16(11-14)3-6-20(24-19)25-9-7-13(8-10-25)21(26)27/h1-6,11-13H,7-10H2,(H,26,27)
InChIKeyZGBFKHRULINBMO-UHFFFAOYSA-N
MW384.84 g/mol
LogP5.00
Rot. Bonds3

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

1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid (PubChem CID 174215047) has the molecular formula C21H18ClFN2O2 and a molecular weight of 384.84 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid
PubChem CID174215047
Molecular FormulaC21H18ClFN2O2
Molecular Weight384.84 g/mol
Exact Mass384.10
IUPAC Name1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc3cc(-c4ccc(F)c(Cl)c4)ccc3n2)CC1
InChIInChI=1S/C21H18ClFN2O2/c22-17-12-15(1-4-18(17)23)14-2-5-19-16(11-14)3-6-20(24-19)25-9-7-13(8-10-25)21(26)27/h1-6,11-13H,7-10H2,(H,26,27)
InChIKeyZGBFKHRULINBMO-UHFFFAOYSA-N
XLogP5.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid (CID 174215047) is 1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc3cc(-c4ccc(F)c(Cl)c4)ccc3n2)CC1.
What is the InChIKey of 1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is ZGBFKHRULINBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2/c22-17-12-15(1-4-18(17)23)14-2-5-19-16(11-14)3-6-20(24-19)25-9-7-13(8-10-25)21(26)27/h1-6,11-13H,7-10H2,(H,26,27).
What are the key properties of 1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid?
1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 384.84 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-4-fluorophenyl)quinolin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174215047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).