2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid

About 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid (PubChem CID 70177791) has the molecular formula C28H35FN2O3S2 and a molecular weight of 530.73 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name	2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
PubChem CID	70177791
Molecular Formula	C28H35FN2O3S2
Molecular Weight	530.73 g/mol
Exact Mass	530.21
IUPAC Name	2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
SMILES	COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCSc4ccc(C)s4)C[C@@H]3CC(=O)O)c2c1
InChI	InChI=1S/C28H35FN2O3S2/c1-19-4-9-28(36-19)35-15-3-13-31-14-11-20(21(18-31)16-27(32)33)5-7-25(29)23-10-12-30-26-8-6-22(34-2)17-24(23)26/h4,6,8-10,12,17,20-21,25H,3,5,7,11,13-16,18H2,1-2H3,(H,32,33)/t20-,21+,25?/m1/s1
InChIKey	GEZQRVDBCIMONU-GJAAFAAWSA-N
XLogP	7.00
TPSA	62.66 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.73
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
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-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid (CID 70177791) is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCSc4ccc(C)s4)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid?

The InChIKey is GEZQRVDBCIMONU-GJAAFAAWSA-N. The full InChI is InChI=1S/C28H35FN2O3S2/c1-19-4-9-28(36-19)35-15-3-13-31-14-11-20(21(18-31)16-27(32)33)5-7-25(29)23-10-12-30-26-8-6-22(34-2)17-24(23)26/h4,6,8-10,12,17,20-21,25H,3,5,7,11,13-16,18H2,1-2H3,(H,32,33)/t20-,21+,25?/m1/s1.

What are the key properties of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid has a molecular weight of 530.73 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70177791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).