3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine

C39H48ClF3N4O3 — CID 161483768

About 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine

3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine (PubChem CID 161483768) has the molecular formula C39H48ClF3N4O3 and a molecular weight of 713.29 g/mol. Its IUPAC name is 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine.

Molecular Properties

• Compound Name: 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine
• PubChem CID: 161483768
• Molecular Formula: C39H48ClF3N4O3
• Molecular Weight: 713.29 g/mol
• Exact Mass: 712.34
• IUPAC Name: 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine
• SMILES: CCCCCCCCCCNCCc1ccccc1.NCCc1ccccc1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccco3)cn2c1Cl
• InChI: InChI=1S/C18H31N.C13H6ClF3N2O3.C8H11N/c1-2-3-4-5-6-7-8-12-16-19-17-15-18-13-10-9-11-14-18;14-10-9(12(20)21)18-11-7(13(15,16)17)4-6(5-19(10)11)8-2-1-3-22-8;9-7-6-8-4-2-1-3-5-8/h9-11,13-14,19H,2-8,12,15-17H2,1H3;1-5H,(H,20,21);1-5H,6-7,9H2
• InChIKey: WESAUBCFOZDEKX-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 105.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.29
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine?

The IUPAC name of 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine (CID 161483768) is 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine.

What is the SMILES notation for 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine?

The canonical SMILES for 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine is CCCCCCCCCCNCCc1ccccc1.NCCc1ccccc1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccco3)cn2c1Cl.

What is the InChIKey of 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine?

The InChIKey is WESAUBCFOZDEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N.C13H6ClF3N2O3.C8H11N/c1-2-3-4-5-6-7-8-12-16-19-17-15-18-13-10-9-11-14-18;14-10-9(12(20)21)18-11-7(13(15,16)17)4-6(5-19(10)11)8-2-1-3-22-8;9-7-6-8-4-2-1-3-5-8/h9-11,13-14,19H,2-8,12,15-17H2,1H3;1-5H,(H,20,21);1-5H,6-7,9H2.

What are the key properties of 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine?

3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine has a molecular weight of 713.29 g/mol, XLogP of 10.11, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;2-phenylethanamine;N-(2-phenylethyl)decan-1-amine is sourced from PubChem (CID 161483768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).