3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide

C25H19ClF5N3O2S — CID 71767152

About 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide

3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide (PubChem CID 71767152) has the molecular formula C25H19ClF5N3O2S and a molecular weight of 555.96 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
• PubChem CID: 71767152
• Molecular Formula: C25H19ClF5N3O2S
• Molecular Weight: 555.96 g/mol
• Exact Mass: 555.08
• IUPAC Name: 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
• SMILES: CN(CNC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F)Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H19ClF5N3O2S/c1-34(11-14-2-4-15(5-3-14)25(29,30)31)13-32-24(35)22-17(27)7-8-19(23(22)28)36-12-21-33-18-10-16(26)6-9-20(18)37-21/h2-10H,11-13H2,1H3,(H,32,35)
• InChIKey: VWQBONZVDJFQNT-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.96
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide?

The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide (CID 71767152) is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide.

What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide?

The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide is CN(CNC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F)Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide?

The InChIKey is VWQBONZVDJFQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF5N3O2S/c1-34(11-14-2-4-15(5-3-14)25(29,30)31)13-32-24(35)22-17(27)7-8-19(23(22)28)36-12-21-33-18-10-16(26)6-9-20(18)37-21/h2-10H,11-13H2,1H3,(H,32,35).

What are the key properties of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide?

3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide has a molecular weight of 555.96 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide is sourced from PubChem (CID 71767152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).