1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid

C24H23ClFN3O3 — CID 11236408

IUPAC1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(NCCc1ccccc1F)c1c(Cl)ccc2nc(N3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C24H23ClFN3O3/c25-18-6-7-20-17(5-8-21(28-20)29-13-10-16(11-14-29)24(31)32)22(18)23(30)27-12-9-15-3-1-2-4-19(15)26/h1-8,16H,9-14H2,(H,27,30)(H,31,32)
InChIKeyWNYZCFCQFZXZHF-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.30
Rot. Bonds6

About 1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid

1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid (PubChem CID 11236408) has the molecular formula C24H23ClFN3O3 and a molecular weight of 455.92 g/mol. Its IUPAC name is 1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid
PubChem CID11236408
Molecular FormulaC24H23ClFN3O3
Molecular Weight455.92 g/mol
Exact Mass455.14
IUPAC Name1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(NCCc1ccccc1F)c1c(Cl)ccc2nc(N3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C24H23ClFN3O3/c25-18-6-7-20-17(5-8-21(28-20)29-13-10-16(11-14-29)24(31)32)22(18)23(30)27-12-9-15-3-1-2-4-19(15)26/h1-8,16H,9-14H2,(H,27,30)(H,31,32)
InChIKeyWNYZCFCQFZXZHF-UHFFFAOYSA-N
XLogP4.30
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid (CID 11236408) is 1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid is O=C(NCCc1ccccc1F)c1c(Cl)ccc2nc(N3CCC(C(=O)O)CC3)ccc12.
What is the InChIKey of 1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is WNYZCFCQFZXZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O3/c25-18-6-7-20-17(5-8-21(28-20)29-13-10-16(11-14-29)24(31)32)22(18)23(30)27-12-9-15-3-1-2-4-19(15)26/h1-8,16H,9-14H2,(H,27,30)(H,31,32).
What are the key properties of 1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid?
1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 455.92 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-[2-(2-fluorophenyl)ethylcarbamoyl]quinolin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11236408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).