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

C17H19ClF3N5S — CID 109462834

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C17H19ClF3N5S/c1-22-16(23-8-15-25-14(10-27-15)17(19,20)21)24-12-5-6-26(9-12)13-4-2-3-11(18)7-13/h2-4,7,10,12H,5-6,8-9H2,1H3,(H2,22,23,24)
InChIKeyLJKACOZNMOTYFN-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.76
Rot. Bonds4

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

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 109462834) has the molecular formula C17H19ClF3N5S and a molecular weight of 417.89 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID109462834
Molecular FormulaC17H19ClF3N5S
Molecular Weight417.89 g/mol
Exact Mass417.10
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C17H19ClF3N5S/c1-22-16(23-8-15-25-14(10-27-15)17(19,20)21)24-12-5-6-26(9-12)13-4-2-3-11(18)7-13/h2-4,7,10,12H,5-6,8-9H2,1H3,(H2,22,23,24)
InChIKeyLJKACOZNMOTYFN-UHFFFAOYSA-N
XLogP3.76
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.76
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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109464029
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methylguanidine
CID 109462580
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 109463695
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 109463318
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 109463177
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109462838
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 109462622
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109463283

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 109462834) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCc1nc(C(F)(F)F)cs1)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is LJKACOZNMOTYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5S/c1-22-16(23-8-15-25-14(10-27-15)17(19,20)21)24-12-5-6-26(9-12)13-4-2-3-11(18)7-13/h2-4,7,10,12H,5-6,8-9H2,1H3,(H2,22,23,24).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 417.89 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 109462834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).