2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid

C30H37FN2O4S — CID 21346867

About 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid (PubChem CID 21346867) has the molecular formula C30H37FN2O4S and a molecular weight of 540.70 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid
• PubChem CID: 21346867
• Molecular Formula: C30H37FN2O4S
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.25
• IUPAC Name: 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid
• SMILES: COc1cccc(SCCCN2CC[C@@H](CC[C@@H](F)c3ccnc4ccc(OC)cc34)[C@@H](CC(=O)O)C2)c1
• InChI: InChI=1S/C30H37FN2O4S/c1-36-23-5-3-6-25(18-23)38-16-4-14-33-15-12-21(22(20-33)17-30(34)35)7-9-28(31)26-11-13-32-29-10-8-24(37-2)19-27(26)29/h3,5-6,8,10-11,13,18-19,21-22,28H,4,7,9,12,14-17,20H2,1-2H3,(H,34,35)/t21-,22+,28-/m1/s1
• InChIKey: JWGHFJWDOLJOAZ-RZIGYZOXSA-N
• XLogP: 6.64
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid (CID 21346867) is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid is COc1cccc(SCCCN2CC[C@@H](CC[C@@H](F)c3ccnc4ccc(OC)cc34)[C@@H](CC(=O)O)C2)c1.

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

The InChIKey is JWGHFJWDOLJOAZ-RZIGYZOXSA-N. The full InChI is InChI=1S/C30H37FN2O4S/c1-36-23-5-3-6-25(18-23)38-16-4-14-33-15-12-21(22(20-33)17-30(34)35)7-9-28(31)26-11-13-32-29-10-8-24(37-2)19-27(26)29/h3,5-6,8,10-11,13,18-19,21-22,28H,4,7,9,12,14-17,20H2,1-2H3,(H,34,35)/t21-,22+,28-/m1/s1.

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

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid has a molecular weight of 540.70 g/mol, XLogP of 6.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21346867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).