(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid

C30H35F3N2O3 — CID 70174784

About (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid

(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid (PubChem CID 70174784) has the molecular formula C30H35F3N2O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid
• PubChem CID: 70174784
• Molecular Formula: C30H35F3N2O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCN(CCCCc4cccc(C(F)(F)F)c4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C30H35F3N2O3/c1-38-25-11-12-28-26(19-25)22(13-15-34-28)8-5-9-23-14-17-35(20-27(23)29(36)37)16-3-2-6-21-7-4-10-24(18-21)30(31,32)33/h4,7,10-13,15,18-19,23,27H,2-3,5-6,8-9,14,16-17,20H2,1H3,(H,36,37)/t23-,27+/m1/s1
• InChIKey: PVERNSABFCIXSE-KCWPFWIISA-N
• XLogP: 6.63
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid (CID 70174784) is (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCCCc4cccc(C(F)(F)F)c4)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid?

The InChIKey is PVERNSABFCIXSE-KCWPFWIISA-N. The full InChI is InChI=1S/C30H35F3N2O3/c1-38-25-11-12-28-26(19-25)22(13-15-34-28)8-5-9-23-14-17-35(20-27(23)29(36)37)16-3-2-6-21-7-4-10-24(18-21)30(31,32)33/h4,7,10-13,15,18-19,23,27H,2-3,5-6,8-9,14,16-17,20H2,1H3,(H,36,37)/t23-,27+/m1/s1.

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

(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid has a molecular weight of 528.62 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70174784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).