2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid

C29H32F4N2O4S — CID 20796992

About 2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid

2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid (PubChem CID 20796992) has the molecular formula C29H32F4N2O4S and a molecular weight of 580.64 g/mol. Its IUPAC name is 2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
• PubChem CID: 20796992
• Molecular Formula: C29H32F4N2O4S
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.20
• IUPAC Name: 2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(CO)c([C@H](F)CCC3(CC(=O)O)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H32F4N2O4S/c1-39-19-2-3-25-21(12-19)27(18(17-36)16-34-25)22(30)4-5-29(15-26(37)38)6-8-35(9-7-29)10-11-40-20-13-23(31)28(33)24(32)14-20/h2-3,12-14,16,22,36H,4-11,15,17H2,1H3,(H,37,38)/t22-/m1/s1
• InChIKey: BUGHVESOZKWPAY-JOCHJYFZSA-N
• XLogP: 6.29
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid (CID 20796992) is 2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(CO)c([C@H](F)CCC3(CC(=O)O)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of 2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid?

The InChIKey is BUGHVESOZKWPAY-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H32F4N2O4S/c1-39-19-2-3-25-21(12-19)27(18(17-36)16-34-25)22(30)4-5-29(15-26(37)38)6-8-35(9-7-29)10-11-40-20-13-23(31)28(33)24(32)14-20/h2-3,12-14,16,22,36H,4-11,15,17H2,1H3,(H,37,38)/t22-/m1/s1.

What are the key properties of 2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid?

2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid has a molecular weight of 580.64 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20796992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).