1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid

C22H20F2N2O2 — CID 3600665

IUPAC1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cnc2ccccc2c1)c1ccc(F)cc1F
InChIInChI=1S/C22H20F2N2O2/c23-16-8-9-17(18(24)12-16)21(26-10-4-3-7-20(26)22(27)28)15-11-14-5-1-2-6-19(14)25-13-15/h1-2,5-6,8-9,11-13,20-21H,3-4,7,10H2,(H,27,28)
InChIKeyWXJMZQVDZCQSHC-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.54
Rot. Bonds4

About 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid

1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 3600665) has the molecular formula C22H20F2N2O2 and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
PubChem CID3600665
Molecular FormulaC22H20F2N2O2
Molecular Weight382.41 g/mol
Exact Mass382.15
IUPAC Name1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cnc2ccccc2c1)c1ccc(F)cc1F
InChIInChI=1S/C22H20F2N2O2/c23-16-8-9-17(18(24)12-16)21(26-10-4-3-7-20(26)22(27)28)15-11-14-5-1-2-6-19(14)25-13-15/h1-2,5-6,8-9,11-13,20-21H,3-4,7,10H2,(H,27,28)
InChIKeyWXJMZQVDZCQSHC-UHFFFAOYSA-N
XLogP4.54
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid (CID 3600665) is 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cnc2ccccc2c1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is WXJMZQVDZCQSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2/c23-16-8-9-17(18(24)12-16)21(26-10-4-3-7-20(26)22(27)28)15-11-14-5-1-2-6-19(14)25-13-15/h1-2,5-6,8-9,11-13,20-21H,3-4,7,10H2,(H,27,28).
What are the key properties of 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid?
1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 382.41 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3600665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).