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

C26H31FN2O3S2 — CID 70177176

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

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylthiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid (PubChem CID 70177176) has the molecular formula C26H31FN2O3S2 and a molecular weight of 502.68 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylthiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylthiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid
• PubChem CID: 70177176
• Molecular Formula: C26H31FN2O3S2
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.18
• IUPAC Name: (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylthiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCSc4sccc4C)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C26H31FN2O3S2/c1-17-9-13-33-26(17)34-14-12-29-11-8-18(22(16-29)25(30)31)3-5-23(27)20-7-10-28-24-6-4-19(32-2)15-21(20)24/h4,6-7,9-10,13,15,18,22-23H,3,5,8,11-12,14,16H2,1-2H3,(H,30,31)/t18-,22+,23+/m1/s1
• InChIKey: LNXYPGQUQIJXAJ-LEOXJPRUSA-N
• XLogP: 6.22
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (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) is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylthiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylthiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCSc4sccc4C)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is LNXYPGQUQIJXAJ-LEOXJPRUSA-N. The full InChI is InChI=1S/C26H31FN2O3S2/c1-17-9-13-33-26(17)34-14-12-29-11-8-18(22(16-29)25(30)31)3-5-23(27)20-7-10-28-24-6-4-19(32-2)15-21(20)24/h4,6-7,9-10,13,15,18,22-23H,3,5,8,11-12,14,16H2,1-2H3,(H,30,31)/t18-,22+,23+/m1/s1.

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

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylthiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid has a molecular weight of 502.68 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylthiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70177176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).