1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

C16H23F3N4O2S — CID 119148644

IUPAC1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C16H23F3N4O2S/c1-20-16(21-10-12-2-4-14(17)5-3-12)22-11-13-6-8-23(9-7-13)26(24,25)15(18)19/h2-5,13,15H,6-11H2,1H3,(H2,20,21,22)
InChIKeyXZIJMRNXHDVUSL-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.76
Rot. Bonds6

About 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 119148644) has the molecular formula C16H23F3N4O2S and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
PubChem CID119148644
Molecular FormulaC16H23F3N4O2S
Molecular Weight392.45 g/mol
Exact Mass392.15
IUPAC Name1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C16H23F3N4O2S/c1-20-16(21-10-12-2-4-14(17)5-3-12)22-11-13-6-8-23(9-7-13)26(24,25)15(18)19/h2-5,13,15H,6-11H2,1H3,(H2,20,21,22)
InChIKeyXZIJMRNXHDVUSL-UHFFFAOYSA-N
XLogP1.76
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.76
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'}

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Related Compounds

1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine
CID 119148642
2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559642
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 119129581
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559660
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560102
2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119148662
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131066
1-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111231018
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111782852
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520
2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559904

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (CID 119148644) is 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(F)cc1)NCC1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is XZIJMRNXHDVUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2S/c1-20-16(21-10-12-2-4-14(17)5-3-12)22-11-13-6-8-23(9-7-13)26(24,25)15(18)19/h2-5,13,15H,6-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 392.45 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 119148644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).