3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid

C25H20ClF3N2O4 — CID 130404797

About 3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid

3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid (PubChem CID 130404797) has the molecular formula C25H20ClF3N2O4 and a molecular weight of 504.89 g/mol. Its IUPAC name is 3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid
• PubChem CID: 130404797
• Molecular Formula: C25H20ClF3N2O4
• Molecular Weight: 504.89 g/mol
• Exact Mass: 504.11
• IUPAC Name: 3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid
• SMILES: C#CC(O)(c1ccc2nc(OC)c(Cc3ccc(C(F)(F)F)cc3)c(Cl)c2c1)C1CN(C(=O)O)C1
• InChI: InChI=1S/C25H20ClF3N2O4/c1-3-24(34,17-12-31(13-17)23(32)33)16-8-9-20-18(11-16)21(26)19(22(30-20)35-2)10-14-4-6-15(7-5-14)25(27,28)29/h1,4-9,11,17,34H,10,12-13H2,2H3,(H,32,33)
• InChIKey: OCTCLNQQHOYTBE-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.89
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid?

The IUPAC name of 3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid (CID 130404797) is 3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid.

What is the SMILES notation for 3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid?

The canonical SMILES for 3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid is C#CC(O)(c1ccc2nc(OC)c(Cc3ccc(C(F)(F)F)cc3)c(Cl)c2c1)C1CN(C(=O)O)C1.

What is the InChIKey of 3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid?

The InChIKey is OCTCLNQQHOYTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O4/c1-3-24(34,17-12-31(13-17)23(32)33)16-8-9-20-18(11-16)21(26)19(22(30-20)35-2)10-14-4-6-15(7-5-14)25(27,28)29/h1,4-9,11,17,34H,10,12-13H2,2H3,(H,32,33).

What are the key properties of 3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid?

3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid has a molecular weight of 504.89 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 130404797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).