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

C27H30ClFN2O4S — CID 21347196

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

(3R,4R)-1-[2-(3-chloro-5-fluorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 21347196) has the molecular formula C27H30ClFN2O4S and a molecular weight of 533.07 g/mol. Its IUPAC name is (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 21347196
• Molecular Formula: C27H30ClFN2O4S
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.16
• IUPAC Name: (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4cc(F)cc(Cl)c4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C27H30ClFN2O4S/c1-35-20-3-4-25-23(15-20)22(6-8-30-25)26(32)5-2-17-7-9-31(16-24(17)27(33)34)10-11-36-21-13-18(28)12-19(29)14-21/h3-4,6,8,12-15,17,24,26,32H,2,5,7,9-11,16H2,1H3,(H,33,34)/t17-,24+,26-/m1/s1
• InChIKey: FXJJSKIZCJIHDQ-IEFSCDDCSA-N
• XLogP: 5.66
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 21347196) is (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4cc(F)cc(Cl)c4)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is FXJJSKIZCJIHDQ-IEFSCDDCSA-N. The full InChI is InChI=1S/C27H30ClFN2O4S/c1-35-20-3-4-25-23(15-20)22(6-8-30-25)26(32)5-2-17-7-9-31(16-24(17)27(33)34)10-11-36-21-13-18(28)12-19(29)14-21/h3-4,6,8,12-15,17,24,26,32H,2,5,7,9-11,16H2,1H3,(H,33,34)/t17-,24+,26-/m1/s1.

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

(3R,4R)-1-[2-(3-chloro-5-fluorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 533.07 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21347196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).