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

C28H30ClF3N2O4S — CID 20797375

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

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid (PubChem CID 20797375) has the molecular formula C28H30ClF3N2O4S and a molecular weight of 583.07 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
• PubChem CID: 20797375
• Molecular Formula: C28H30ClF3N2O4S
• Molecular Weight: 583.07 g/mol
• Exact Mass: 582.16
• IUPAC Name: 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c([C@H](O)CCC3(CC(=O)O)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H30ClF3N2O4S/c1-38-17-2-3-23-19(12-17)26(20(29)16-33-23)24(35)4-5-28(15-25(36)37)6-8-34(9-7-28)10-11-39-18-13-21(30)27(32)22(31)14-18/h2-3,12-14,16,24,35H,4-11,15H2,1H3,(H,36,37)/t24-/m1/s1
• InChIKey: JVLSNENHVQKLPO-XMMPIXPASA-N
• XLogP: 6.48
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.07
LogP ≤ 5	6.48
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-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid (CID 20797375) is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid.

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

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

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

The InChIKey is JVLSNENHVQKLPO-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30ClF3N2O4S/c1-38-17-2-3-23-19(12-17)26(20(29)16-33-23)24(35)4-5-28(15-25(36)37)6-8-34(9-7-28)10-11-39-18-13-21(30)27(32)22(31)14-18/h2-3,12-14,16,24,35H,4-11,15H2,1H3,(H,36,37)/t24-/m1/s1.

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

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid has a molecular weight of 583.07 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20797375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).