1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide

C19H15F6N3O3S2 — CID 10481472

About 1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide (PubChem CID 10481472) has the molecular formula C19H15F6N3O3S2 and a molecular weight of 511.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide
• PubChem CID: 10481472
• Molecular Formula: C19H15F6N3O3S2
• Molecular Weight: 511.47 g/mol
• Exact Mass: 511.05
• IUPAC Name: 1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide
• SMILES: O=S(=O)(Nc1cccc(CCOCc2csc(-c3ccc(C(F)(F)F)cn3)n2)c1)C(F)(F)F
• InChI: InChI=1S/C19H15F6N3O3S2/c20-18(21,22)13-4-5-16(26-9-13)17-27-15(11-32-17)10-31-7-6-12-2-1-3-14(8-12)28-33(29,30)19(23,24)25/h1-5,8-9,11,28H,6-7,10H2
• InChIKey: CRRLWCYCSDRHAE-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.47
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
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 1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide (CID 10481472) is 1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide is O=S(=O)(Nc1cccc(CCOCc2csc(-c3ccc(C(F)(F)F)cn3)n2)c1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide?

The InChIKey is CRRLWCYCSDRHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N3O3S2/c20-18(21,22)13-4-5-16(26-9-13)17-27-15(11-32-17)10-31-7-6-12-2-1-3-14(8-12)28-33(29,30)19(23,24)25/h1-5,8-9,11,28H,6-7,10H2.

What are the key properties of 1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide?

1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide has a molecular weight of 511.47 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[3-[2-[[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]methoxy]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10481472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).