4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide

C25H29ClF3N9O2 — CID 129156789

About 4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide

4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide (PubChem CID 129156789) has the molecular formula C25H29ClF3N9O2 and a molecular weight of 580.02 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide
• PubChem CID: 129156789
• Molecular Formula: C25H29ClF3N9O2
• Molecular Weight: 580.02 g/mol
• Exact Mass: 579.21
• IUPAC Name: 4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide
• SMILES: C[C@H](CCCN=C(N)N)NC(=O)c1ccc(Nc2nc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C25H29ClF3N9O2/c1-15(3-2-12-32-21(30)31)34-20(39)17-6-10-19(11-7-17)35-23-36-22(33-13-16-4-8-18(26)9-5-16)37-24(38-23)40-14-25(27,28)29/h4-11,15H,2-3,12-14H2,1H3,(H,34,39)(H4,30,31,32)(H2,33,35,36,37,38)/t15-/m1/s1
• InChIKey: PAFYHAMWZIKZIZ-OAHLLOKOSA-N
• XLogP: 3.99
• TPSA: 165.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.02
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide?

The IUPAC name of 4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide (CID 129156789) is 4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide.

What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide?

The canonical SMILES for 4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide is C[C@H](CCCN=C(N)N)NC(=O)c1ccc(Nc2nc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of 4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide?

The InChIKey is PAFYHAMWZIKZIZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H29ClF3N9O2/c1-15(3-2-12-32-21(30)31)34-20(39)17-6-10-19(11-7-17)35-23-36-22(33-13-16-4-8-18(26)9-5-16)37-24(38-23)40-14-25(27,28)29/h4-11,15H,2-3,12-14H2,1H3,(H,34,39)(H4,30,31,32)(H2,33,35,36,37,38)/t15-/m1/s1.

What are the key properties of 4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide?

4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide has a molecular weight of 580.02 g/mol, XLogP of 3.99, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide is sourced from PubChem (CID 129156789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).