2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide

C22H20F6N4O2S — CID 58791262

About 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide

2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 58791262) has the molecular formula C22H20F6N4O2S and a molecular weight of 518.48 g/mol. Its IUPAC name is 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 58791262
• Molecular Formula: C22H20F6N4O2S
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCCCOc1ccc(Nc2nc(C(=O)Nc3ccc(C(F)(F)F)nc3)cs2)cc1C(F)(F)F
• InChI: InChI=1S/C22H20F6N4O2S/c1-2-3-4-9-34-17-7-5-13(10-15(17)21(23,24)25)31-20-32-16(12-35-20)19(33)30-14-6-8-18(29-11-14)22(26,27)28/h5-8,10-12H,2-4,9H2,1H3,(H,30,33)(H,31,32)
• InChIKey: NPJKBULMBMQBOR-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
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 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide (CID 58791262) is 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide is CCCCCOc1ccc(Nc2nc(C(=O)Nc3ccc(C(F)(F)F)nc3)cs2)cc1C(F)(F)F.

What is the InChIKey of 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide?

The InChIKey is NPJKBULMBMQBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N4O2S/c1-2-3-4-9-34-17-7-5-13(10-15(17)21(23,24)25)31-20-32-16(12-35-20)19(33)30-14-6-8-18(29-11-14)22(26,27)28/h5-8,10-12H,2-4,9H2,1H3,(H,30,33)(H,31,32).

What are the key properties of 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide?

2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 518.48 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58791262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).