1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C20H26F3N5S — CID 111617515

IUPAC1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C20H26F3N5S/c1-2-24-19(26-13-18-27-17(14-29-18)20(21,22)23)25-12-16(28-10-6-7-11-28)15-8-4-3-5-9-15/h3-5,8-9,14,16H,2,6-7,10-13H2,1H3,(H2,24,25,26)
InChIKeyJMCZFASBOFGFCP-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.05
Rot. Bonds7

About 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111617515) has the molecular formula C20H26F3N5S and a molecular weight of 425.52 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111617515
Molecular FormulaC20H26F3N5S
Molecular Weight425.52 g/mol
Exact Mass425.19
IUPAC Name1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C20H26F3N5S/c1-2-24-19(26-13-18-27-17(14-29-18)20(21,22)23)25-12-16(28-10-6-7-11-28)15-8-4-3-5-9-15/h3-5,8-9,14,16H,2,6-7,10-13H2,1H3,(H2,24,25,26)
InChIKeyJMCZFASBOFGFCP-UHFFFAOYSA-N
XLogP4.05
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617899
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615788
1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111987394
1-ethyl-3-[2-(N-methylanilino)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617190
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616295
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617917
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615442
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615587
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617942
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687774
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326789
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111964887

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111617515) is 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is JMCZFASBOFGFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5S/c1-2-24-19(26-13-18-27-17(14-29-18)20(21,22)23)25-12-16(28-10-6-7-11-28)15-8-4-3-5-9-15/h3-5,8-9,14,16H,2,6-7,10-13H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 425.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111617515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).