2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide

C22H15F17N2OS — CID 5184266

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide (PubChem CID 5184266) has the molecular formula C22H15F17N2OS and a molecular weight of 678.41 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide
• PubChem CID: 5184266
• Molecular Formula: C22H15F17N2OS
• Molecular Weight: 678.41 g/mol
• Exact Mass: 678.06
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide
• SMILES: CC(C)Cc1ccc(-c2csc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
• InChI: InChI=1S/C22H15F17N2OS/c1-9(2)7-10-3-5-11(6-4-10)12-8-43-14(40-12)41-13(42)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h3-6,8-9H,7H2,1-2H3,(H,40,41,42)
• InChIKey: PCHUBDBJUGXWSO-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.41
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide (CID 5184266) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide is CC(C)Cc1ccc(-c2csc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide?

The InChIKey is PCHUBDBJUGXWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F17N2OS/c1-9(2)7-10-3-5-11(6-4-10)12-8-43-14(40-12)41-13(42)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h3-6,8-9H,7H2,1-2H3,(H,40,41,42).

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide?

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide has a molecular weight of 678.41 g/mol, XLogP of 8.96, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide is sourced from PubChem (CID 5184266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).