2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid

C29H26ClF3N2O4 — CID 22597966

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid (PubChem CID 22597966) has the molecular formula C29H26ClF3N2O4 and a molecular weight of 558.98 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
• PubChem CID: 22597966
• Molecular Formula: C29H26ClF3N2O4
• Molecular Weight: 558.98 g/mol
• Exact Mass: 558.15
• IUPAC Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c(C(=O)CCC3CCN(CC#Cc4cc(F)cc(F)c4F)CC3CC(=O)O)c2c1
• InChI: InChI=1S/C29H26ClF3N2O4/c1-39-21-5-6-25-22(14-21)28(23(30)15-34-25)26(36)7-4-17-8-10-35(16-19(17)12-27(37)38)9-2-3-18-11-20(31)13-24(32)29(18)33/h5-6,11,13-15,17,19H,4,7-10,12,16H2,1H3,(H,37,38)
• InChIKey: UVRJZXZLLMEANF-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.98
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid (CID 22597966) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid is COc1ccc2ncc(Cl)c(C(=O)CCC3CCN(CC#Cc4cc(F)cc(F)c4F)CC3CC(=O)O)c2c1.

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

The InChIKey is UVRJZXZLLMEANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N2O4/c1-39-21-5-6-25-22(14-21)28(23(30)15-34-25)26(36)7-4-17-8-10-35(16-19(17)12-27(37)38)9-2-3-18-11-20(31)13-24(32)29(18)33/h5-6,11,13-15,17,19H,4,7-10,12,16H2,1H3,(H,37,38).

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid has a molecular weight of 558.98 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 22597966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).