1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid

C22H21FN2O2 — CID 3299711

IUPAC1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(F)c1)c1cnc2ccccc2c1
InChIInChI=1S/C22H21FN2O2/c23-18-8-5-7-16(13-18)21(25-11-4-3-10-20(25)22(26)27)17-12-15-6-1-2-9-19(15)24-14-17/h1-2,5-9,12-14,20-21H,3-4,10-11H2,(H,26,27)
InChIKeyNLEWYRUDOSTQIL-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.40
Rot. Bonds4

About 1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid

1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 3299711) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
PubChem CID3299711
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(F)c1)c1cnc2ccccc2c1
InChIInChI=1S/C22H21FN2O2/c23-18-8-5-7-16(13-18)21(25-11-4-3-10-20(25)22(26)27)17-12-15-6-1-2-9-19(15)24-14-17/h1-2,5-9,12-14,20-21H,3-4,10-11H2,(H,26,27)
InChIKeyNLEWYRUDOSTQIL-UHFFFAOYSA-N
XLogP4.40
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid (CID 3299711) is 1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccc(F)c1)c1cnc2ccccc2c1.
What is the InChIKey of 1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is NLEWYRUDOSTQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-18-8-5-7-16(13-18)21(25-11-4-3-10-20(25)22(26)27)17-12-15-6-1-2-9-19(15)24-14-17/h1-2,5-9,12-14,20-21H,3-4,10-11H2,(H,26,27).
What are the key properties of 1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid?
1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3299711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).