8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C26H18ClF3N4O3 — CID 22291761

About 8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291761) has the molecular formula C26H18ClF3N4O3 and a molecular weight of 526.90 g/mol. Its IUPAC name is 8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 22291761
• Molecular Formula: C26H18ClF3N4O3
• Molecular Weight: 526.90 g/mol
• Exact Mass: 526.10
• IUPAC Name: 8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
• InChI: InChI=1S/C26H18ClF3N4O3/c27-21-4-2-1-3-18(21)25(36)32-15-7-5-14-6-12-19-22(24(31)35)33-34(23(19)20(14)13-15)16-8-10-17(11-9-16)37-26(28,29)30/h1-5,7-11,13H,6,12H2,(H2,31,35)(H,32,36)
• InChIKey: WPZCTSLNGCSIJU-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 99.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.90
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291761) is 8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

What is the SMILES notation for 8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2.

What is the InChIKey of 8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is WPZCTSLNGCSIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O3/c27-21-4-2-1-3-18(21)25(36)32-15-7-5-14-6-12-19-22(24(31)35)33-34(23(19)20(14)13-15)16-8-10-17(11-9-16)37-26(28,29)30/h1-5,7-11,13H,6,12H2,(H2,31,35)(H,32,36).

What are the key properties of 8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 526.90 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-chlorobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).