2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide

C31H32ClF3N8O4 — CID 75202949

About 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide

2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide (PubChem CID 75202949) has the molecular formula C31H32ClF3N8O4 and a molecular weight of 673.10 g/mol. Its IUPAC name is 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide
• PubChem CID: 75202949
• Molecular Formula: C31H32ClF3N8O4
• Molecular Weight: 673.10 g/mol
• Exact Mass: 672.22
• IUPAC Name: 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide
• SMILES: NC(=O)C(=O)N1CCC2(CCN(C(=O)c3ccc(Nc4nc(NC5(c6ccc(Cl)cc6)CC5)nc(OCCC(F)(F)F)n4)cc3)C2)C1
• InChI: InChI=1S/C31H32ClF3N8O4/c32-21-5-3-20(4-6-21)30(9-10-30)41-27-38-26(39-28(40-27)47-16-13-31(33,34)35)37-22-7-1-19(2-8-22)24(45)42-14-11-29(17-42)12-15-43(18-29)25(46)23(36)44/h1-8H,9-18H2,(H2,36,44)(H2,37,38,39,40,41)
• InChIKey: PADZHRFCHPMAFG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 155.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.10
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide?

The IUPAC name of 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide (CID 75202949) is 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide.

What is the SMILES notation for 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide?

The canonical SMILES for 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide is NC(=O)C(=O)N1CCC2(CCN(C(=O)c3ccc(Nc4nc(NC5(c6ccc(Cl)cc6)CC5)nc(OCCC(F)(F)F)n4)cc3)C2)C1.

What is the InChIKey of 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide?

The InChIKey is PADZHRFCHPMAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N8O4/c32-21-5-3-20(4-6-21)30(9-10-30)41-27-38-26(39-28(40-27)47-16-13-31(33,34)35)37-22-7-1-19(2-8-22)24(45)42-14-11-29(17-42)12-15-43(18-29)25(46)23(36)44/h1-8H,9-18H2,(H2,36,44)(H2,37,38,39,40,41).

What are the key properties of 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide?

2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide has a molecular weight of 673.10 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoacetamide is sourced from PubChem (CID 75202949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).