3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H35F3IN5O2S — CID 109395733

IUPAC3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN(CC1CCN(/C(=N\C)NCC2CCN(S(C)(=O)=O)CC2)C1)CC(F)(F)F.I
InChIInChI=1S/C18H34F3N5O2S.HI/c1-4-24(14-18(19,20)21)12-16-5-8-25(13-16)17(22-2)23-11-15-6-9-26(10-7-15)29(3,27)28;/h15-16H,4-14H2,1-3H3,(H,22,23);1H
InChIKeyGEPYVAKEWGCEFU-UHFFFAOYSA-N
MW569.48 g/mol
LogP2.06
Rot. Bonds7

About 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 109395733) has the molecular formula C18H35F3IN5O2S and a molecular weight of 569.48 g/mol. Its IUPAC name is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID109395733
Molecular FormulaC18H35F3IN5O2S
Molecular Weight569.48 g/mol
Exact Mass569.15
IUPAC Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN(CC1CCN(/C(=N\C)NCC2CCN(S(C)(=O)=O)CC2)C1)CC(F)(F)F.I
InChIInChI=1S/C18H34F3N5O2S.HI/c1-4-24(14-18(19,20)21)12-16-5-8-25(13-16)17(22-2)23-11-15-6-9-26(10-7-15)29(3,27)28;/h15-16H,4-14H2,1-3H3,(H,22,23);1H
InChIKeyGEPYVAKEWGCEFU-UHFFFAOYSA-N
XLogP2.06
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 52.06
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(Difluoromethylsulfonyl)piperidin-4-yl]methyl]-1,3-diethylguanidine
CID 53591917
N'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376486
N'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376487
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378425
N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379043
N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379047
N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379048
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109394974
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109394976
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 109395734
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109395915
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109395916

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 109395733) is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN(CC1CCN(/C(=N\C)NCC2CCN(S(C)(=O)=O)CC2)C1)CC(F)(F)F.I.
What is the InChIKey of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GEPYVAKEWGCEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O2S.HI/c1-4-24(14-18(19,20)21)12-16-5-8-25(13-16)17(22-2)23-11-15-6-9-26(10-7-15)29(3,27)28;/h15-16H,4-14H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 569.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109395733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).