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

C18H34F3N5O2S — CID 109395916

IUPAC2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H34F3N5O2S/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)
InChIKeyVWKTUXVDMPUPNY-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.49
Rot. Bonds7

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

2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 109395916) has the molecular formula C18H34F3N5O2S and a molecular weight of 441.56 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.

Molecular Properties

Compound Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID109395916
Molecular FormulaC18H34F3N5O2S
Molecular Weight441.56 g/mol
Exact Mass441.24
IUPAC Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H34F3N5O2S/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)
InChIKeyVWKTUXVDMPUPNY-UHFFFAOYSA-N
XLogP1.49
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.49
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'}

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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?
The IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 109395916) is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
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?
The canonical SMILES for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is C/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NCC1CCN(S(C)(=O)=O)CC1.
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?
The InChIKey is VWKTUXVDMPUPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O2S/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).
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?
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 441.56 g/mol, XLogP of 1.49, 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 is sourced from PubChem (CID 109395916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).