[3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone

C21H16F7N3OS — CID 89166717

About [3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone

[3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (PubChem CID 89166717) has the molecular formula C21H16F7N3OS and a molecular weight of 491.43 g/mol. Its IUPAC name is [3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
• PubChem CID: 89166717
• Molecular Formula: C21H16F7N3OS
• Molecular Weight: 491.43 g/mol
• Exact Mass: 491.09
• IUPAC Name: [3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
• SMILES: Cc1ccc(C(F)(F)F)c(C(=O)N2CCC(Nc3nc4cc(F)c(C(F)(F)F)cc4s3)C2)c1
• InChI: InChI=1S/C21H16F7N3OS/c1-10-2-3-13(20(23,24)25)12(6-10)18(32)31-5-4-11(9-31)29-19-30-16-8-15(22)14(21(26,27)28)7-17(16)33-19/h2-3,6-8,11H,4-5,9H2,1H3,(H,29,30)
• InChIKey: YMRMDGCOYANYHF-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.43
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (CID 89166717) is [3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone is Cc1ccc(C(F)(F)F)c(C(=O)N2CCC(Nc3nc4cc(F)c(C(F)(F)F)cc4s3)C2)c1.

What is the InChIKey of [3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?

The InChIKey is YMRMDGCOYANYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F7N3OS/c1-10-2-3-13(20(23,24)25)12(6-10)18(32)31-5-4-11(9-31)29-19-30-16-8-15(22)14(21(26,27)28)7-17(16)33-19/h2-3,6-8,11H,4-5,9H2,1H3,(H,29,30).

What are the key properties of [3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?

[3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 491.43 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 89166717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).