1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine

C33H32F9N5S — CID 143233325

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine (PubChem CID 143233325) has the molecular formula C33H32F9N5S and a molecular weight of 701.70 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine
• PubChem CID: 143233325
• Molecular Formula: C33H32F9N5S
• Molecular Weight: 701.70 g/mol
• Exact Mass: 701.22
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine
• SMILES: CCc1sc(CCCc2ccccc2)nc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/NC
• InChI: InChI=1S/C33H32F9N5S/c1-3-27-29(45-28(48-27)11-7-10-20-8-5-4-6-9-20)26-13-12-23(31(34,35)36)16-22(26)19-47(30(43)46-44-2)18-21-14-24(32(37,38)39)17-25(15-21)33(40,41)42/h4-6,8-9,12-17,44H,3,7,10-11,18-19H2,1-2H3,(H2,43,46)
• InChIKey: LKBWAVFDIAXMJO-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 66.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.70
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine (CID 143233325) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine is CCc1sc(CCCc2ccccc2)nc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/NC.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine?

The InChIKey is LKBWAVFDIAXMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F9N5S/c1-3-27-29(45-28(48-27)11-7-10-20-8-5-4-6-9-20)26-13-12-23(31(34,35)36)16-22(26)19-47(30(43)46-44-2)18-21-14-24(32(37,38)39)17-25(15-21)33(40,41)42/h4-6,8-9,12-17,44H,3,7,10-11,18-19H2,1-2H3,(H2,43,46).

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine has a molecular weight of 701.70 g/mol, XLogP of 9.06, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[5-ethyl-2-(3-phenylpropyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine is sourced from PubChem (CID 143233325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).