3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine

C31H34ClF6N3O2S — CID 158715094

About 3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine

3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine (PubChem CID 158715094) has the molecular formula C31H34ClF6N3O2S and a molecular weight of 662.14 g/mol. Its IUPAC name is 3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine.

Molecular Properties

• Compound Name: 3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine
• PubChem CID: 158715094
• Molecular Formula: C31H34ClF6N3O2S
• Molecular Weight: 662.14 g/mol
• Exact Mass: 661.20
• IUPAC Name: 3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine
• SMILES: CCCCCCCCCCNCc1cccs1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)cn2c1Cl
• InChI: InChI=1S/C16H7ClF6N2O2.C15H27NS/c17-12-11(14(26)27)24-13-10(16(21,22)23)5-8(6-25(12)13)7-1-3-9(4-2-7)15(18,19)20;1-2-3-4-5-6-7-8-9-12-16-14-15-11-10-13-17-15/h1-6H,(H,26,27);10-11,13,16H,2-9,12,14H2,1H3
• InChIKey: IJFDUSLKMOLYFW-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 66.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.14
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine?

The IUPAC name of 3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine (CID 158715094) is 3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine.

What is the SMILES notation for 3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine?

The canonical SMILES for 3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine is CCCCCCCCCCNCc1cccs1.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)cn2c1Cl.

What is the InChIKey of 3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine?

The InChIKey is IJFDUSLKMOLYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF6N2O2.C15H27NS/c17-12-11(14(26)27)24-13-10(16(21,22)23)5-8(6-25(12)13)7-1-3-9(4-2-7)15(18,19)20;1-2-3-4-5-6-7-8-9-12-16-14-15-11-10-13-17-15/h1-6H,(H,26,27);10-11,13,16H,2-9,12,14H2,1H3.

What are the key properties of 3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine?

3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine has a molecular weight of 662.14 g/mol, XLogP of 10.37, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine is sourced from PubChem (CID 158715094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).