(3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride

C27H33Cl2FN2O4S — CID 70175061

About (3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride

(3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride (PubChem CID 70175061) has the molecular formula C27H33Cl2FN2O4S and a molecular weight of 571.54 g/mol. Its IUPAC name is (3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
• PubChem CID: 70175061
• Molecular Formula: C27H33Cl2FN2O4S
• Molecular Weight: 571.54 g/mol
• Exact Mass: 570.15
• IUPAC Name: (3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
• SMILES: COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccc(F)c4)C[C@@H]3C(=O)O)c2c1.Cl.Cl
• InChI: InChI=1S/C27H31FN2O4S.2ClH/c1-34-20-6-7-25-23(16-20)22(9-11-29-25)26(31)8-5-18-10-12-30(17-24(18)27(32)33)13-14-35-21-4-2-3-19(28)15-21;;/h2-4,6-7,9,11,15-16,18,24,26,31H,5,8,10,12-14,17H2,1H3,(H,32,33);2*1H/t18-,24+,26+;;/m1../s1
• InChIKey: JCLINZYDUZDMLF-SXEFNVIESA-N
• XLogP: 5.85
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride?

The IUPAC name of (3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride (CID 70175061) is (3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for (3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride?

The canonical SMILES for (3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccc(F)c4)C[C@@H]3C(=O)O)c2c1.Cl.Cl.

What is the InChIKey of (3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride?

The InChIKey is JCLINZYDUZDMLF-SXEFNVIESA-N. The full InChI is InChI=1S/C27H31FN2O4S.2ClH/c1-34-20-6-7-25-23(16-20)22(9-11-29-25)26(31)8-5-18-10-12-30(17-24(18)27(32)33)13-14-35-21-4-2-3-19(28)15-21;;/h2-4,6-7,9,11,15-16,18,24,26,31H,5,8,10,12-14,17H2,1H3,(H,32,33);2*1H/t18-,24+,26+;;/m1../s1.

What are the key properties of (3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride?

(3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride has a molecular weight of 571.54 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 70175061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).