2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

C23H17ClF3N3O4S — CID 88743587

About 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 88743587) has the molecular formula C23H17ClF3N3O4S and a molecular weight of 523.92 g/mol. Its IUPAC name is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 88743587
• Molecular Formula: C23H17ClF3N3O4S
• Molecular Weight: 523.92 g/mol
• Exact Mass: 523.06
• IUPAC Name: 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
• SMILES: COc1ccc2nc(NC(=O)C(C)Oc3ccc(Oc4ncc(C(F)(F)F)cc4Cl)cc3)sc2c1
• InChI: InChI=1S/C23H17ClF3N3O4S/c1-12(20(31)30-22-29-18-8-7-16(32-2)10-19(18)35-22)33-14-3-5-15(6-4-14)34-21-17(24)9-13(11-28-21)23(25,26)27/h3-12H,1-2H3,(H,29,30,31)
• InChIKey: GQMRVXNXHUNZNB-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.92
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (CID 88743587) is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is COc1ccc2nc(NC(=O)C(C)Oc3ccc(Oc4ncc(C(F)(F)F)cc4Cl)cc3)sc2c1.

What is the InChIKey of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is GQMRVXNXHUNZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O4S/c1-12(20(31)30-22-29-18-8-7-16(32-2)10-19(18)35-22)33-14-3-5-15(6-4-14)34-21-17(24)9-13(11-28-21)23(25,26)27/h3-12H,1-2H3,(H,29,30,31).

What are the key properties of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?

2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 523.92 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 88743587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).