[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol

C28H35FN2O3S — CID 21346374

About [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol

[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol (PubChem CID 21346374) has the molecular formula C28H35FN2O3S and a molecular weight of 498.66 g/mol. Its IUPAC name is [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol
• PubChem CID: 21346374
• Molecular Formula: C28H35FN2O3S
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.24
• IUPAC Name: [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol
• SMILES: COc1cccc(SCCN2CC[C@@H](CC[C@@H](F)c3ccnc4ccc(OC)cc34)[C@@H](CO)C2)c1
• InChI: InChI=1S/C28H35FN2O3S/c1-33-22-4-3-5-24(16-22)35-15-14-31-13-11-20(21(18-31)19-32)6-8-27(29)25-10-12-30-28-9-7-23(34-2)17-26(25)28/h3-5,7,9-10,12,16-17,20-21,27,32H,6,8,11,13-15,18-19H2,1-2H3/t20-,21-,27-/m1/s1
• InChIKey: OCGKOBMWJSVFAQ-LGVUCKNBSA-N
• XLogP: 5.77
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol?

The IUPAC name of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol (CID 21346374) is [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol.

What is the SMILES notation for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol?

The canonical SMILES for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol is COc1cccc(SCCN2CC[C@@H](CC[C@@H](F)c3ccnc4ccc(OC)cc34)[C@@H](CO)C2)c1.

What is the InChIKey of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol?

The InChIKey is OCGKOBMWJSVFAQ-LGVUCKNBSA-N. The full InChI is InChI=1S/C28H35FN2O3S/c1-33-22-4-3-5-24(16-22)35-15-14-31-13-11-20(21(18-31)19-32)6-8-27(29)25-10-12-30-28-9-7-23(34-2)17-26(25)28/h3-5,7,9-10,12,16-17,20-21,27,32H,6,8,11,13-15,18-19H2,1-2H3/t20-,21-,27-/m1/s1.

What are the key properties of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol?

[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol has a molecular weight of 498.66 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol is sourced from PubChem (CID 21346374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).