(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid

About (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid (PubChem CID 70174380) has the molecular formula C28H28F2N2O3 and a molecular weight of 478.54 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name	(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
PubChem CID	70174380
Molecular Formula	C28H28F2N2O3
Molecular Weight	478.54 g/mol
Exact Mass	478.21
IUPAC Name	(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
SMILES	COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4ccc(F)cc4)C[C@@H]3C(=O)O)c2c1
InChI	InChI=1S/C28H28F2N2O3/c1-35-22-9-11-27-24(17-22)23(12-14-31-27)26(30)10-6-20-13-16-32(18-25(20)28(33)34)15-2-3-19-4-7-21(29)8-5-19/h4-5,7-9,11-12,14,17,20,25-26H,6,10,13,15-16,18H2,1H3,(H,33,34)/t20-,25+,26+/m1/s1
InChIKey	WLQFTZWFNBPLRB-BQQUOAEZSA-N
XLogP	5.25
TPSA	62.66 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid (CID 70174380) is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4ccc(F)cc4)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

The InChIKey is WLQFTZWFNBPLRB-BQQUOAEZSA-N. The full InChI is InChI=1S/C28H28F2N2O3/c1-35-22-9-11-27-24(17-22)23(12-14-31-27)26(30)10-6-20-13-16-32(18-25(20)28(33)34)15-2-3-19-4-7-21(29)8-5-19/h4-5,7-9,11-12,14,17,20,25-26H,6,10,13,15-16,18H2,1H3,(H,33,34)/t20-,25+,26+/m1/s1.

What are the key properties of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid has a molecular weight of 478.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70174380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).