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

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

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid (PubChem CID 70173427) has the molecular formula C30H35F3N2O4S and a molecular weight of 576.68 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name	2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid
PubChem CID	70173427
Molecular Formula	C30H35F3N2O4S
Molecular Weight	576.68 g/mol
Exact Mass	576.23
IUPAC Name	2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid
SMILES	COc1ccc2nccc([C@@H](O)CCC3CCN(CCCSc4ccccc4C(F)(F)F)C[C@@H]3CC(=O)O)c2c1
InChI	InChI=1S/C30H35F3N2O4S/c1-39-22-8-9-26-24(18-22)23(11-13-34-26)27(36)10-7-20-12-15-35(19-21(20)17-29(37)38)14-4-16-40-28-6-3-2-5-25(28)30(31,32)33/h2-3,5-6,8-9,11,13,18,20-21,27,36H,4,7,10,12,14-17,19H2,1H3,(H,37,38)/t20?,21-,27-/m0/s1
InChIKey	KDACUOABZMKWTH-PNSJCDHTSA-N
XLogP	6.67
TPSA	82.89 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid (CID 70173427) is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCSc4ccccc4C(F)(F)F)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is KDACUOABZMKWTH-PNSJCDHTSA-N. The full InChI is InChI=1S/C30H35F3N2O4S/c1-39-22-8-9-26-24(18-22)23(11-13-34-26)27(36)10-7-20-12-15-35(19-21(20)17-29(37)38)14-4-16-40-28-6-3-2-5-25(28)30(31,32)33/h2-3,5-6,8-9,11,13,18,20-21,27,36H,4,7,10,12,14-17,19H2,1H3,(H,37,38)/t20?,21-,27-/m0/s1.

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

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid has a molecular weight of 576.68 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70173427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).