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

C16H30F3IN4O2S — CID 109393907

IUPAC2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C16H29F3N4O2S.HI/c1-20-15(22-14-5-3-4-13(10-14)16(17,18)19)21-11-12-6-8-23(9-7-12)26(2,24)25;/h12-14H,3-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyWMWZLVNKSYTXTN-UHFFFAOYSA-N
MW526.41 g/mol
LogP2.56
Rot. Bonds4

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

2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 109393907) has the molecular formula C16H30F3IN4O2S and a molecular weight of 526.41 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
PubChem CID109393907
Molecular FormulaC16H30F3IN4O2S
Molecular Weight526.41 g/mol
Exact Mass526.11
IUPAC Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C16H29F3N4O2S.HI/c1-20-15(22-14-5-3-4-13(10-14)16(17,18)19)21-11-12-6-8-23(9-7-12)26(2,24)25;/h12-14H,3-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyWMWZLVNKSYTXTN-UHFFFAOYSA-N
XLogP2.56
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.41
LogP ≤ 52.56
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 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 109393907) is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCCC(C(F)(F)F)C1.I.
What is the InChIKey of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The InChIKey is WMWZLVNKSYTXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2S.HI/c1-20-15(22-14-5-3-4-13(10-14)16(17,18)19)21-11-12-6-8-23(9-7-12)26(2,24)25;/h12-14H,3-11H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 526.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 109393907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).