(3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C23H31FN2O3S — CID 70176596

IUPAC(3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCCSCCN1CC[C@@H](CC[C@H](F)c2ccnc3ccc(OC)cc23)[C@@H](C(=O)O)C1
InChIInChI=1S/C23H31FN2O3S/c1-3-30-13-12-26-11-9-16(20(15-26)23(27)28)4-6-21(24)18-8-10-25-22-7-5-17(29-2)14-19(18)22/h5,7-8,10,14,16,20-21H,3-4,6,9,11-13,15H2,1-2H3,(H,27,28)/t16-,20+,21+/m1/s1
InChIKeyTXOFRLQNOMEYMI-CZAAIQMYSA-N
MW434.58 g/mol
LogP4.81
Rot. Bonds10

About (3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70176596) has the molecular formula C23H31FN2O3S and a molecular weight of 434.58 g/mol. Its IUPAC name is (3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
PubChem CID70176596
Molecular FormulaC23H31FN2O3S
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC Name(3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCCSCCN1CC[C@@H](CC[C@H](F)c2ccnc3ccc(OC)cc23)[C@@H](C(=O)O)C1
InChIInChI=1S/C23H31FN2O3S/c1-3-30-13-12-26-11-9-16(20(15-26)23(27)28)4-6-21(24)18-8-10-25-22-7-5-17(29-2)14-19(18)22/h5,7-8,10,14,16,20-21H,3-4,6,9,11-13,15H2,1-2H3,(H,27,28)/t16-,20+,21+/m1/s1
InChIKeyTXOFRLQNOMEYMI-CZAAIQMYSA-N
XLogP4.81
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 139999643
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21346715
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
CID 70176828
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70175386
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 70175084
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 21346619
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21346707
(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176948
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylthiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177176
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177582
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70172795
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 21347023

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70176596) is (3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is CCSCCN1CC[C@@H](CC[C@H](F)c2ccnc3ccc(OC)cc23)[C@@H](C(=O)O)C1.
What is the InChIKey of (3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The InChIKey is TXOFRLQNOMEYMI-CZAAIQMYSA-N. The full InChI is InChI=1S/C23H31FN2O3S/c1-3-30-13-12-26-11-9-16(20(15-26)23(27)28)4-6-21(24)18-8-10-25-22-7-5-17(29-2)14-19(18)22/h5,7-8,10,14,16,20-21H,3-4,6,9,11-13,15H2,1-2H3,(H,27,28)/t16-,20+,21+/m1/s1.
What are the key properties of (3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
(3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 434.58 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70176596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).