2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

C30H35F9N8O — CID 143539062

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 143539062) has the molecular formula C30H35F9N8O and a molecular weight of 694.65 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
• PubChem CID: 143539062
• Molecular Formula: C30H35F9N8O
• Molecular Weight: 694.65 g/mol
• Exact Mass: 694.28
• IUPAC Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)N1CCCC(c2noc(C)n2)C1
• InChI: InChI=1S/C30H35F9N8O/c1-4-25(46-9-5-6-19(15-46)26-42-17(2)48-44-26)24-8-7-21(28(31,32)33)12-20(24)16-47(27(40)43-45(3)41)14-18-10-22(29(34,35)36)13-23(11-18)30(37,38)39/h7-8,10-13,19,25H,4-6,9,14-16,41H2,1-3H3,(H2,40,43)
• InChIKey: STJHPLRJRJKQLP-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 113.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.65
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?

The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 143539062) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.

What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?

The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)N1CCCC(c2noc(C)n2)C1.

What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?

The InChIKey is STJHPLRJRJKQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F9N8O/c1-4-25(46-9-5-6-19(15-46)26-42-17(2)48-44-26)24-8-7-21(28(31,32)33)12-20(24)16-47(27(40)43-45(3)41)14-18-10-22(29(34,35)36)13-23(11-18)30(37,38)39/h7-8,10-13,19,25H,4-6,9,14-16,41H2,1-3H3,(H2,40,43).

What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 694.65 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 143539062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).