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

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

3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid (PubChem CID 70174504) has the molecular formula C31H36F4N2O3S and a molecular weight of 592.70 g/mol. Its IUPAC name is 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name	3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid
PubChem CID	70174504
Molecular Formula	C31H36F4N2O3S
Molecular Weight	592.70 g/mol
Exact Mass	592.24
IUPAC Name	3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid
SMILES	COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4ccccc4C(F)(F)F)C[C@H]3CCC(=O)O)c2c1
InChI	InChI=1S/C31H36F4N2O3S/c1-40-23-9-11-28-25(19-23)24(13-15-36-28)27(32)10-7-21-14-17-37(20-22(21)8-12-30(38)39)16-4-18-41-29-6-3-2-5-26(29)31(33,34)35/h2-3,5-6,9,11,13,15,19,21-22,27H,4,7-8,10,12,14,16-18,20H2,1H3,(H,38,39)/t21-,22-,27-/m1/s1
InChIKey	BLACQPDWCIKOPE-VHFRWLAGSA-N
XLogP	8.04
TPSA	62.66 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	8.04
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 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid (CID 70174504) is 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid.

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

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

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

The InChIKey is BLACQPDWCIKOPE-VHFRWLAGSA-N. The full InChI is InChI=1S/C31H36F4N2O3S/c1-40-23-9-11-28-25(19-23)24(13-15-36-28)27(32)10-7-21-14-17-37(20-22(21)8-12-30(38)39)16-4-18-41-29-6-3-2-5-26(29)31(33,34)35/h2-3,5-6,9,11,13,15,19,21-22,27H,4,7-8,10,12,14,16-18,20H2,1H3,(H,38,39)/t21-,22-,27-/m1/s1.

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

3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid has a molecular weight of 592.70 g/mol, XLogP of 8.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70174504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).