N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C27H20ClF3N4O2S — CID 59807775

About N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807775) has the molecular formula C27H20ClF3N4O2S and a molecular weight of 557.00 g/mol. Its IUPAC name is N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
• PubChem CID: 59807775
• Molecular Formula: C27H20ClF3N4O2S
• Molecular Weight: 557.00 g/mol
• Exact Mass: 556.09
• IUPAC Name: N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(OCc3cc4nsnc4cc3Cl)c2)c(C)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H20ClF3N4O2S/c1-15-10-20(16(2)35(15)25-9-4-3-8-21(25)27(29,30)31)26(36)32-18-6-5-7-19(12-18)37-14-17-11-23-24(13-22(17)28)34-38-33-23/h3-13H,14H2,1-2H3,(H,32,36)
• InChIKey: CWOSWENZJNRIEF-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.00
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?

The IUPAC name of N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807775) is N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?

The canonical SMILES for N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(OCc3cc4nsnc4cc3Cl)c2)c(C)n1-c1ccccc1C(F)(F)F.

What is the InChIKey of N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?

The InChIKey is CWOSWENZJNRIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O2S/c1-15-10-20(16(2)35(15)25-9-4-3-8-21(25)27(29,30)31)26(36)32-18-6-5-7-19(12-18)37-14-17-11-23-24(13-22(17)28)34-38-33-23/h3-13H,14H2,1-2H3,(H,32,36).

What are the key properties of N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?

N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 557.00 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).