1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

C29H36F9N5 — CID 143539017

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 143539017) has the molecular formula C29H36F9N5 and a molecular weight of 625.62 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
• PubChem CID: 143539017
• Molecular Formula: C29H36F9N5
• Molecular Weight: 625.62 g/mol
• Exact Mass: 625.28
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-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/NC)N1CCCC1C(C)C
• InChI: InChI=1S/C29H36F9N5/c1-5-24(43-10-6-7-25(43)17(2)3)23-9-8-20(27(30,31)32)13-19(23)16-42(26(39)41-40-4)15-18-11-21(28(33,34)35)14-22(12-18)29(36,37)38/h8-9,11-14,17,24-25,40H,5-7,10,15-16H2,1-4H3,(H2,39,41)
• InChIKey: URCJIVBEVKJRRW-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 56.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.62
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 143539017) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-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/NC)N1CCCC1C(C)C.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?

The InChIKey is URCJIVBEVKJRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F9N5/c1-5-24(43-10-6-7-25(43)17(2)3)23-9-8-20(27(30,31)32)13-19(23)16-42(26(39)41-40-4)15-18-11-21(28(33,34)35)14-22(12-18)29(36,37)38/h8-9,11-14,17,24-25,40H,5-7,10,15-16H2,1-4H3,(H2,39,41).

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 625.62 g/mol, XLogP of 7.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(2-propan-2-ylpyrrolidin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 143539017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).