2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C22H15ClF3N5O2S — CID 16859855

About 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 16859855) has the molecular formula C22H15ClF3N5O2S and a molecular weight of 505.91 g/mol. Its IUPAC name is 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 16859855
• Molecular Formula: C22H15ClF3N5O2S
• Molecular Weight: 505.91 g/mol
• Exact Mass: 505.06
• IUPAC Name: 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C22H15ClF3N5O2S/c23-13-2-1-3-15(8-13)31-19-17(10-27-31)20(33)30-16(11-34-21(30)29-19)9-18(32)28-14-6-4-12(5-7-14)22(24,25)26/h1-8,10,16H,9,11H2,(H,28,32)
• InChIKey: BOWVAXNTJPXMNR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.91
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 16859855) is 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is BOWVAXNTJPXMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O2S/c23-13-2-1-3-15(8-13)31-19-17(10-27-31)20(33)30-16(11-34-21(30)29-19)9-18(32)28-14-6-4-12(5-7-14)22(24,25)26/h1-8,10,16H,9,11H2,(H,28,32).

What are the key properties of 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 505.91 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16859855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).