N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide

C17H27F3N6 — CID 119142967

IUPACN'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1nccn1CC(F)(F)F)N1CCC(N2CCCCC2)C1
InChIInChI=1S/C17H27F3N6/c1-21-16(23-11-15-22-6-10-26(15)13-17(18,19)20)25-9-5-14(12-25)24-7-3-2-4-8-24/h6,10,14H,2-5,7-9,11-13H2,1H3,(H,21,23)
InChIKeyOSBSPYVWWRXPIW-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.08
Rot. Bonds4

About N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide

N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 119142967) has the molecular formula C17H27F3N6 and a molecular weight of 372.44 g/mol. Its IUPAC name is N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide
PubChem CID119142967
Molecular FormulaC17H27F3N6
Molecular Weight372.44 g/mol
Exact Mass372.22
IUPAC NameN'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1nccn1CC(F)(F)F)N1CCC(N2CCCCC2)C1
InChIInChI=1S/C17H27F3N6/c1-21-16(23-11-15-22-6-10-26(15)13-17(18,19)20)25-9-5-14(12-25)24-7-3-2-4-8-24/h6,10,14H,2-5,7-9,11-13H2,1H3,(H,21,23)
InChIKeyOSBSPYVWWRXPIW-UHFFFAOYSA-N
XLogP2.08
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
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

4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119115978
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143013
1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 119116693
N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111994544
N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143025
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157133
N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143060
N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143190
N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143111
N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119159796
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111993754
N'-methyl-3-piperidin-1-yl-N-[2-(pyrazin-2-ylamino)ethyl]pyrrolidine-1-carboximidamide
CID 119142987

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide (CID 119142967) is N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide is C/N=C(\NCc1nccn1CC(F)(F)F)N1CCC(N2CCCCC2)C1.
What is the InChIKey of N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is OSBSPYVWWRXPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N6/c1-21-16(23-11-15-22-6-10-26(15)13-17(18,19)20)25-9-5-14(12-25)24-7-3-2-4-8-24/h6,10,14H,2-5,7-9,11-13H2,1H3,(H,21,23).
What are the key properties of N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 372.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 119142967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).