3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone

C20H19F3N2OS — CID 87539757

About 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 87539757) has the molecular formula C20H19F3N2OS and a molecular weight of 392.45 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone
• PubChem CID: 87539757
• Molecular Formula: C20H19F3N2OS
• Molecular Weight: 392.45 g/mol
• Exact Mass: 392.12
• IUPAC Name: 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone
• SMILES: Cc1c(F)cc(-c2nc(C(=O)N3CCCC4CCCC=C43)cs2)c(F)c1F
• InChI: InChI=1S/C20H19F3N2OS/c1-11-14(21)9-13(18(23)17(11)22)19-24-15(10-27-19)20(26)25-8-4-6-12-5-2-3-7-16(12)25/h7,9-10,12H,2-6,8H2,1H3
• InChIKey: ONAHPTDCSIYZNZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 33.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.45
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone?

The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 87539757) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone?

The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone is Cc1c(F)cc(-c2nc(C(=O)N3CCCC4CCCC=C43)cs2)c(F)c1F.

What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone?

The InChIKey is ONAHPTDCSIYZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2OS/c1-11-14(21)9-13(18(23)17(11)22)19-24-15(10-27-19)20(26)25-8-4-6-12-5-2-3-7-16(12)25/h7,9-10,12H,2-6,8H2,1H3.

What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone?

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 392.45 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 87539757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).