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

C28H30F4N2O3S — CID 70177437

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

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-3-carboxylic acid (PubChem CID 70177437) has the molecular formula C28H30F4N2O3S and a molecular weight of 550.62 g/mol. Its IUPAC name is (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-3-carboxylic acid
• PubChem CID: 70177437
• Molecular Formula: C28H30F4N2O3S
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.19
• IUPAC Name: (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCSc4cccc(C(F)(F)F)c4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C28H30F4N2O3S/c1-37-20-6-8-26-23(16-20)22(9-11-33-26)25(29)7-5-18-10-12-34(17-24(18)27(35)36)13-14-38-21-4-2-3-19(15-21)28(30,31)32/h2-4,6,8-9,11,15-16,18,24-25H,5,7,10,12-14,17H2,1H3,(H,35,36)/t18-,24+,25?/m1/s1
• InChIKey: UBKUDPAIJDYYHE-GBTGNHPCSA-N
• XLogP: 6.87
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-3-carboxylic acid (CID 70177437) is (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-3-carboxylic acid.

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

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

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

The InChIKey is UBKUDPAIJDYYHE-GBTGNHPCSA-N. The full InChI is InChI=1S/C28H30F4N2O3S/c1-37-20-6-8-26-23(16-20)22(9-11-33-26)25(29)7-5-18-10-12-34(17-24(18)27(35)36)13-14-38-21-4-2-3-19(15-21)28(30,31)32/h2-4,6,8-9,11,15-16,18,24-25H,5,7,10,12-14,17H2,1H3,(H,35,36)/t18-,24+,25?/m1/s1.

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

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-3-carboxylic acid has a molecular weight of 550.62 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70177437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).