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

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

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid (PubChem CID 70177498) has the molecular formula C30H34F4N2O3S and a molecular weight of 578.67 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name	2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid
PubChem CID	70177498
Molecular Formula	C30H34F4N2O3S
Molecular Weight	578.67 g/mol
Exact Mass	578.22
IUPAC Name	2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid
SMILES	COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCSc4ccc(C(F)(F)F)cc4)C[C@@H]3CC(=O)O)c2c1
InChI	InChI=1S/C30H34F4N2O3S/c1-39-23-6-10-28-26(18-23)25(11-13-35-28)27(31)9-3-20-12-15-36(19-21(20)17-29(37)38)14-2-16-40-24-7-4-22(5-8-24)30(32,33)34/h4-8,10-11,13,18,20-21,27H,2-3,9,12,14-17,19H2,1H3,(H,37,38)/t20-,21+,27?/m1/s1
InChIKey	RNGBTDUVFAXJMH-OFTICUHGSA-N
XLogP	7.65
TPSA	62.66 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	7.65
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 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid (CID 70177498) is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCSc4ccc(C(F)(F)F)cc4)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-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid?

The InChIKey is RNGBTDUVFAXJMH-OFTICUHGSA-N. The full InChI is InChI=1S/C30H34F4N2O3S/c1-39-23-6-10-28-26(18-23)25(11-13-35-28)27(31)9-3-20-12-15-36(19-21(20)17-29(37)38)14-2-16-40-24-7-4-22(5-8-24)30(32,33)34/h4-8,10-11,13,18,20-21,27H,2-3,9,12,14-17,19H2,1H3,(H,37,38)/t20-,21+,27?/m1/s1.

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

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid has a molecular weight of 578.67 g/mol, XLogP of 7.65, 12 rotatable bonds, 1 hydrogen bond donors, and 5 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-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70177498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).