N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H30F3N5O2S — CID 109379314

IUPACN'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O2S/c1-13(16(17,18)19)22-8-10-23(11-9-22)15(20-2)21-12-14-4-6-24(7-5-14)27(3,25)26/h13-14H,4-12H2,1-3H3,(H,20,21)
InChIKeyHOWMKCNYUMETDU-UHFFFAOYSA-N
MW413.51 g/mol
LogP0.80
Rot. Bonds4

About N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379314) has the molecular formula C16H30F3N5O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379314
Molecular FormulaC16H30F3N5O2S
Molecular Weight413.51 g/mol
Exact Mass413.21
IUPAC NameN'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O2S/c1-13(16(17,18)19)22-8-10-23(11-9-22)15(20-2)21-12-14-4-6-24(7-5-14)27(3,25)26/h13-14H,4-12H2,1-3H3,(H,20,21)
InChIKeyHOWMKCNYUMETDU-UHFFFAOYSA-N
XLogP0.80
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 50.80
H-Bond Donors ≤ 51
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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Related Compounds

2-[[1-(Difluoromethylsulfonyl)piperidin-4-yl]methyl]-1,3-diethylguanidine
CID 53591917
N'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376487
N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378353
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378425
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378426
N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378913
N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378914
N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379043
N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379044
N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379047
N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379048
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379313

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379314) is N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is HOWMKCNYUMETDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O2S/c1-13(16(17,18)19)22-8-10-23(11-9-22)15(20-2)21-12-14-4-6-24(7-5-14)27(3,25)26/h13-14H,4-12H2,1-3H3,(H,20,21).
What are the key properties of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 413.51 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).