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

C28H30FN3O3S — CID 70172145

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

(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70172145) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is (3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 70172145
• Molecular Formula: C28H30FN3O3S
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.20
• IUPAC Name: (3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCSc4cccc(C#N)c4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C28H30FN3O3S/c1-35-21-6-8-27-24(16-21)23(9-11-31-27)26(29)7-5-20-10-12-32(18-25(20)28(33)34)13-14-36-22-4-2-3-19(15-22)17-30/h2-4,6,8-9,11,15-16,20,25-26H,5,7,10,12-14,18H2,1H3,(H,33,34)/t20-,25+,26?/m1/s1
• InChIKey: FUYGRBJEBDLHMI-ACIRKUTISA-N
• XLogP: 5.72
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70172145) is (3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCSc4cccc(C#N)c4)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is FUYGRBJEBDLHMI-ACIRKUTISA-N. The full InChI is InChI=1S/C28H30FN3O3S/c1-35-21-6-8-27-24(16-21)23(9-11-31-27)26(29)7-5-20-10-12-32(18-25(20)28(33)34)13-14-36-22-4-2-3-19(15-22)17-30/h2-4,6,8-9,11,15-16,20,25-26H,5,7,10,12-14,18H2,1H3,(H,33,34)/t20-,25+,26?/m1/s1.

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

(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 507.63 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70172145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).