2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine

C28H34F9N5O — CID 143539068

About 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine

2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine (PubChem CID 143539068) has the molecular formula C28H34F9N5O and a molecular weight of 627.60 g/mol. Its IUPAC name is 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine.

Molecular Properties

• Compound Name: 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine
• PubChem CID: 143539068
• Molecular Formula: C28H34F9N5O
• Molecular Weight: 627.60 g/mol
• Exact Mass: 627.26
• IUPAC Name: 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine
• SMILES: CNN/C(=N\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1C(C)(OC)C1CCCCC1
• InChI: InChI=1S/C28H34F9N5O/c1-25(43-3,19-7-5-4-6-8-19)23-10-9-20(26(29,30)31)13-18(23)16-42(24(40-38)41-39-2)15-17-11-21(27(32,33)34)14-22(12-17)28(35,36)37/h9-14,19,39H,4-8,15-16,38H2,1-3H3,(H,40,41)
• InChIKey: UVHFLOCIKKRNQE-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 74.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.60
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine?

The IUPAC name of 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine (CID 143539068) is 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine.

What is the SMILES notation for 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine?

The canonical SMILES for 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine is CNN/C(=N\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1C(C)(OC)C1CCCCC1.

What is the InChIKey of 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine?

The InChIKey is UVHFLOCIKKRNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F9N5O/c1-25(43-3,19-7-5-4-6-8-19)23-10-9-20(26(29,30)31)13-18(23)16-42(24(40-38)41-39-2)15-17-11-21(27(32,33)34)14-22(12-17)28(35,36)37/h9-14,19,39H,4-8,15-16,38H2,1-3H3,(H,40,41).

What are the key properties of 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine?

2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine has a molecular weight of 627.60 g/mol, XLogP of 7.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine is sourced from PubChem (CID 143539068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).