[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol

About [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol

[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol (PubChem CID 21346413) has the molecular formula C29H34F4N2O2S and a molecular weight of 550.66 g/mol. Its IUPAC name is [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name	[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol
PubChem CID	21346413
Molecular Formula	C29H34F4N2O2S
Molecular Weight	550.66 g/mol
Exact Mass	550.23
IUPAC Name	[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol
SMILES	COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4ccccc4C(F)(F)F)C[C@@H]3CO)c2c1
InChI	InChI=1S/C29H34F4N2O2S/c1-37-22-8-10-27-24(17-22)23(11-13-34-27)26(30)9-7-20-12-15-35(18-21(20)19-36)14-4-16-38-28-6-3-2-5-25(28)29(31,32)33/h2-3,5-6,8,10-11,13,17,20-21,26,36H,4,7,9,12,14-16,18-19H2,1H3/t20-,21-,26-/m1/s1
InChIKey	SEONKWSEMBUXLN-IPVFLDMMSA-N
XLogP	7.17
TPSA	45.59 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol?

The IUPAC name of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol (CID 21346413) is [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol.

What is the SMILES notation for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol?

The canonical SMILES for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4ccccc4C(F)(F)F)C[C@@H]3CO)c2c1.

What is the InChIKey of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol?

The InChIKey is SEONKWSEMBUXLN-IPVFLDMMSA-N. The full InChI is InChI=1S/C29H34F4N2O2S/c1-37-22-8-10-27-24(17-22)23(11-13-34-27)26(30)9-7-20-12-15-35(18-21(20)19-36)14-4-16-38-28-6-3-2-5-25(28)29(31,32)33/h2-3,5-6,8,10-11,13,17,20-21,26,36H,4,7,9,12,14-16,18-19H2,1H3/t20-,21-,26-/m1/s1.

What are the key properties of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol?

[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol has a molecular weight of 550.66 g/mol, XLogP of 7.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol is sourced from PubChem (CID 21346413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).