N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H30F3N5O2S — CID 109379048

IUPACN-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)C1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O2S/c1-4-20-15(21-11-14-5-6-24(12-14)27(3,25)26)23-9-7-22(8-10-23)13(2)16(17,18)19/h13-14H,4-12H2,1-3H3,(H,20,21)
InChIKeyQLZMRTREOJJHQV-UHFFFAOYSA-N
MW413.51 g/mol
LogP0.80
Rot. Bonds5

About N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379048) has the molecular formula C16H30F3N5O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379048
Molecular FormulaC16H30F3N5O2S
Molecular Weight413.51 g/mol
Exact Mass413.21
IUPAC NameN-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)C1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O2S/c1-4-20-15(21-11-14-5-6-24(12-14)27(3,25)26)23-9-7-22(8-10-23)13(2)16(17,18)19/h13-14H,4-12H2,1-3H3,(H,20,21)
InChIKeyQLZMRTREOJJHQV-UHFFFAOYSA-N
XLogP0.80
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379048) is N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC1CCN(S(C)(=O)=O)C1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is QLZMRTREOJJHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O2S/c1-4-20-15(21-11-14-5-6-24(12-14)27(3,25)26)23-9-7-22(8-10-23)13(2)16(17,18)19/h13-14H,4-12H2,1-3H3,(H,20,21).
What are the key properties of N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-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, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).