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

C22H20F2N2O2 — CID 4588989

IUPAC1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cnc3ccccc3c2)c2ccc(F)cc2F)C1
InChIInChI=1S/C22H20F2N2O2/c23-17-7-8-18(19(24)11-17)21(26-9-3-5-15(13-26)22(27)28)16-10-14-4-1-2-6-20(14)25-12-16/h1-2,4,6-8,10-12,15,21H,3,5,9,13H2,(H,27,28)
InChIKeyRXNCXSFCLYBVAD-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.40
Rot. Bonds4

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

1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 4588989) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
PubChem CID4588989
Molecular FormulaC22H20F2N2O2
Molecular Weight382.41 g/mol
Exact Mass382.15
IUPAC Name1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cnc3ccccc3c2)c2ccc(F)cc2F)C1
InChIInChI=1S/C22H20F2N2O2/c23-17-7-8-18(19(24)11-17)21(26-9-3-5-15(13-26)22(27)28)16-10-14-4-1-2-6-20(14)25-12-16/h1-2,4,6-8,10-12,15,21H,3,5,9,13H2,(H,27,28)
InChIKeyRXNCXSFCLYBVAD-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600
1-[(2,4-difluorophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 5014352
1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 5030053
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3428001
1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid
CID 3918401
1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3579237
1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 5029274
1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4045952
1-[(2-methylphenyl)-quinolin-3-ylmethyl]piperidine-4-carboxylic acid
CID 5031418
1-[naphthalen-1-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
CID 4602608
1-[(3-fluorophenyl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3886985
1-[(2,4-dimethylphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3305516

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid (CID 4588989) is 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2cnc3ccccc3c2)c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is RXNCXSFCLYBVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2/c23-17-7-8-18(19(24)11-17)21(26-9-3-5-15(13-26)22(27)28)16-10-14-4-1-2-6-20(14)25-12-16/h1-2,4,6-8,10-12,15,21H,3,5,9,13H2,(H,27,28).
What are the key properties of 1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid?
1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 382.41 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-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4588989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).