1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

C17H32F3IN4O2S — CID 109393905

IUPAC1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C17H31F3N4O2S.HI/c1-3-21-16(23-15-6-4-5-14(11-15)17(18,19)20)22-12-13-7-9-24(10-8-13)27(2,25)26;/h13-15H,3-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyMLHXNFSBCZYEIZ-UHFFFAOYSA-N
MW540.43 g/mol
LogP2.95
Rot. Bonds5

About 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 109393905) has the molecular formula C17H32F3IN4O2S and a molecular weight of 540.43 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
PubChem CID109393905
Molecular FormulaC17H32F3IN4O2S
Molecular Weight540.43 g/mol
Exact Mass540.12
IUPAC Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C17H31F3N4O2S.HI/c1-3-21-16(23-15-6-4-5-14(11-15)17(18,19)20)22-12-13-7-9-24(10-8-13)27(2,25)26;/h13-15H,3-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyMLHXNFSBCZYEIZ-UHFFFAOYSA-N
XLogP2.95
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 109393905) is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCCC(C(F)(F)F)C1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The InChIKey is MLHXNFSBCZYEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O2S.HI/c1-3-21-16(23-15-6-4-5-14(11-15)17(18,19)20)22-12-13-7-9-24(10-8-13)27(2,25)26;/h13-15H,3-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 540.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 109393905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).