2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C18H35F3IN5O2S — CID 109395915

IUPAC2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C18H34F3N5O2S.HI/c1-22-17(24-13-16-6-11-26(12-7-16)29(2,27)28)23-8-3-15-4-9-25(10-5-15)14-18(19,20)21;/h15-16H,3-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyHERFYHZNDSHUAI-UHFFFAOYSA-N
MW569.48 g/mol
LogP2.11
Rot. Bonds7

About 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 109395915) has the molecular formula C18H35F3IN5O2S and a molecular weight of 569.48 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID109395915
Molecular FormulaC18H35F3IN5O2S
Molecular Weight569.48 g/mol
Exact Mass569.15
IUPAC Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C18H34F3N5O2S.HI/c1-22-17(24-13-16-6-11-26(12-7-16)29(2,27)28)23-8-3-15-4-9-25(10-5-15)14-18(19,20)21;/h15-16H,3-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyHERFYHZNDSHUAI-UHFFFAOYSA-N
XLogP2.11
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 109395915) is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is C/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NCC1CCN(S(C)(=O)=O)CC1.I.
What is the InChIKey of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is HERFYHZNDSHUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O2S.HI/c1-22-17(24-13-16-6-11-26(12-7-16)29(2,27)28)23-8-3-15-4-9-25(10-5-15)14-18(19,20)21;/h15-16H,3-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 569.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109395915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).