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

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

4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid (PubChem CID 22471308) has the molecular formula C29H31F5N2O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is 4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name	4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
PubChem CID	22471308
Molecular Formula	C29H31F5N2O3
Molecular Weight	550.57 g/mol
Exact Mass	550.23
IUPAC Name	4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
SMILES	COc1ccc2ncc(CF)c(C(F)CCC3(C(=O)O)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1
InChI	InChI=1S/C29H31F5N2O3/c1-39-21-4-5-25-22(15-21)26(19(16-30)17-35-25)23(32)6-7-29(28(37)38)8-11-36(12-9-29)10-2-3-18-13-20(31)14-24(33)27(18)34/h4-5,13-15,17,23H,2-3,6-12,16H2,1H3,(H,37,38)
InChIKey	ZDFFBLCVUAVWFE-UHFFFAOYSA-N
XLogP	6.72
TPSA	62.66 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid (CID 22471308) is 4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CF)c(C(F)CCC3(C(=O)O)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1.

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

The InChIKey is ZDFFBLCVUAVWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N2O3/c1-39-21-4-5-25-22(15-21)26(19(16-30)17-35-25)23(32)6-7-29(28(37)38)8-11-36(12-9-29)10-2-3-18-13-20(31)14-24(33)27(18)34/h4-5,13-15,17,23H,2-3,6-12,16H2,1H3,(H,37,38).

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

4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid has a molecular weight of 550.57 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22471308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).