(3R,4R)-1-(cyclohexylmethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C26H35FN2O3 — CID 70174275

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

(3R,4R)-1-(cyclohexylmethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70174275) has the molecular formula C26H35FN2O3 and a molecular weight of 442.58 g/mol. Its IUPAC name is (3R,4R)-1-(cyclohexylmethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-(cyclohexylmethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 70174275
• Molecular Formula: C26H35FN2O3
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.26
• IUPAC Name: (3R,4R)-1-(cyclohexylmethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC4CCCCC4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C26H35FN2O3/c1-32-20-8-10-25-22(15-20)21(11-13-28-25)24(27)9-7-19-12-14-29(17-23(19)26(30)31)16-18-5-3-2-4-6-18/h8,10-11,13,15,18-19,23-24H,2-7,9,12,14,16-17H2,1H3,(H,30,31)/t19-,23+,24+/m1/s1
• InChIKey: VDQAQDVINFFGMQ-YGOYIFOWSA-N
• XLogP: 5.64
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-1-(cyclohexylmethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70174275) is (3R,4R)-1-(cyclohexylmethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-(cyclohexylmethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC4CCCCC4)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is VDQAQDVINFFGMQ-YGOYIFOWSA-N. The full InChI is InChI=1S/C26H35FN2O3/c1-32-20-8-10-25-22(15-20)21(11-13-28-25)24(27)9-7-19-12-14-29(17-23(19)26(30)31)16-18-5-3-2-4-6-18/h8,10-11,13,15,18-19,23-24H,2-7,9,12,14,16-17H2,1H3,(H,30,31)/t19-,23+,24+/m1/s1.

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

(3R,4R)-1-(cyclohexylmethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 442.58 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-(cyclohexylmethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70174275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).