4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid

About 4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid

4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (PubChem CID 22471433) has the molecular formula C28H30F4N2O4S and a molecular weight of 566.62 g/mol. Its IUPAC name is 4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name	4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
PubChem CID	22471433
Molecular Formula	C28H30F4N2O4S
Molecular Weight	566.62 g/mol
Exact Mass	566.19
IUPAC Name	4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILES	COc1ccc2ncc(CF)c(C(O)CCC3(C(=O)O)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1
InChI	InChI=1S/C28H30F4N2O4S/c1-38-18-2-3-23-20(12-18)25(17(15-29)16-33-23)24(35)4-5-28(27(36)37)6-8-34(9-7-28)10-11-39-19-13-21(30)26(32)22(31)14-19/h2-3,12-14,16,24,35H,4-11,15H2,1H3,(H,36,37)
InChIKey	CAHWMCWAQRBPSN-UHFFFAOYSA-N
XLogP	5.90
TPSA	82.89 Å²
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	566.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (CID 22471433) is 4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CF)c(C(O)CCC3(C(=O)O)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of 4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?

The InChIKey is CAHWMCWAQRBPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N2O4S/c1-38-18-2-3-23-20(12-18)25(17(15-29)16-33-23)24(35)4-5-28(27(36)37)6-8-34(9-7-28)10-11-39-19-13-21(30)26(32)22(31)14-19/h2-3,12-14,16,24,35H,4-11,15H2,1H3,(H,36,37).

What are the key properties of 4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?

4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid has a molecular weight of 566.62 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22471433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).