(3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

About (3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70174475) has the molecular formula C28H28ClFN2O4 and a molecular weight of 510.99 g/mol. Its IUPAC name is (3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name	(3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
PubChem CID	70174475
Molecular Formula	C28H28ClFN2O4
Molecular Weight	510.99 g/mol
Exact Mass	510.17
IUPAC Name	(3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILES	COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(Cl)c4)C[C@@H]3C(=O)O)c2c1
InChI	InChI=1S/C28H28ClFN2O4/c1-36-22-5-6-26-24(16-22)23(8-10-31-26)27(33)7-4-19-9-12-32(17-25(19)28(34)35)11-2-3-18-13-20(29)15-21(30)14-18/h5-6,8,10,13-16,19,25,27,33H,4,7,9,11-12,17H2,1H3,(H,34,35)/t19-,25+,27+/m1/s1
InChIKey	RGQQOHYYYZUBOL-KAZGAHJFSA-N
XLogP	4.92
TPSA	82.89 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.99
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70174475) is (3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(Cl)c4)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The InChIKey is RGQQOHYYYZUBOL-KAZGAHJFSA-N. The full InChI is InChI=1S/C28H28ClFN2O4/c1-36-22-5-6-26-24(16-22)23(8-10-31-26)27(33)7-4-19-9-12-32(17-25(19)28(34)35)11-2-3-18-13-20(29)15-21(30)14-18/h5-6,8,10,13-16,19,25,27,33H,4,7,9,11-12,17H2,1H3,(H,34,35)/t19-,25+,27+/m1/s1.

What are the key properties of (3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

(3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 510.99 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70174475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).