2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide

C19H25F3IN5S — CID 111923006

IUPAC2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnc(C)s1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.I
InChIInChI=1S/C19H24F3N5S.HI/c1-13-24-9-17(28-13)10-25-18(23-2)26-16-7-8-27(12-16)11-14-3-5-15(6-4-14)19(20,21)22;/h3-6,9,16H,7-8,10-12H2,1-2H3,(H2,23,25,26);1H
InChIKeyRDUMOWNGWPEIPU-UHFFFAOYSA-N
MW539.41 g/mol
LogP4.03
Rot. Bonds5

About 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide

2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111923006) has the molecular formula C19H25F3IN5S and a molecular weight of 539.41 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111923006
Molecular FormulaC19H25F3IN5S
Molecular Weight539.41 g/mol
Exact Mass539.08
IUPAC Name2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnc(C)s1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.I
InChIInChI=1S/C19H24F3N5S.HI/c1-13-24-9-17(28-13)10-25-18(23-2)26-16-7-8-27(12-16)11-14-3-5-15(6-4-14)19(20,21)22;/h3-6,9,16H,7-8,10-12H2,1-2H3,(H2,23,25,26);1H
InChIKeyRDUMOWNGWPEIPU-UHFFFAOYSA-N
XLogP4.03
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.41
LogP ≤ 54.03
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923118
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110985432
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420952
2-methyl-1-(2-methylpropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923170
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922759
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922812
2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922769
1,2-diethyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922891
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922772
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111923877
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111923053
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111923121

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide (CID 111923006) is 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCc1cnc(C)s1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.I.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is RDUMOWNGWPEIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5S.HI/c1-13-24-9-17(28-13)10-25-18(23-2)26-16-7-8-27(12-16)11-14-3-5-15(6-4-14)19(20,21)22;/h3-6,9,16H,7-8,10-12H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide?
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 539.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111923006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).