2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid

C29H32ClF3N2O4S — CID 22468898

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid (PubChem CID 22468898) has the molecular formula C29H32ClF3N2O4S and a molecular weight of 597.10 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid
• PubChem CID: 22468898
• Molecular Formula: C29H32ClF3N2O4S
• Molecular Weight: 597.10 g/mol
• Exact Mass: 596.17
• IUPAC Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CCSc4ccc(C(F)(F)F)cc4)CC3)c2c1
• InChI: InChI=1S/C29H32ClF3N2O4S/c1-39-20-4-7-24-22(16-20)27(23(30)18-34-24)25(36)8-9-28(17-26(37)38)10-12-35(13-11-28)14-15-40-21-5-2-19(3-6-21)29(31,32)33/h2-7,16,18,25,36H,8-15,17H2,1H3,(H,37,38)
• InChIKey: PSOAWKTWYFBDKI-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.10
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid (CID 22468898) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CCSc4ccc(C(F)(F)F)cc4)CC3)c2c1.

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

The InChIKey is PSOAWKTWYFBDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N2O4S/c1-39-20-4-7-24-22(16-20)27(23(30)18-34-24)25(36)8-9-28(17-26(37)38)10-12-35(13-11-28)14-15-40-21-5-2-19(3-6-21)29(31,32)33/h2-7,16,18,25,36H,8-15,17H2,1H3,(H,37,38).

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid has a molecular weight of 597.10 g/mol, XLogP of 7.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22468898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).