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

C16H31F3IN5O2S — CID 109379047

IUPACN-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)C1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O2S.HI/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);1H
InChIKeyJLAUWQJIHHMNEV-UHFFFAOYSA-N
MW541.42 g/mol
LogP1.42
Rot. Bonds5

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

N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379047) has the molecular formula C16H31F3IN5O2S and a molecular weight of 541.42 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109379047
Molecular FormulaC16H31F3IN5O2S
Molecular Weight541.42 g/mol
Exact Mass541.12
IUPAC NameN-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)C1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O2S.HI/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);1H
InChIKeyJLAUWQJIHHMNEV-UHFFFAOYSA-N
XLogP1.42
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.42
LogP ≤ 51.42
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'}, {'alert_name': 'iodine', '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;hydroiodide?
The IUPAC name of N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379047) is N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)C1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JLAUWQJIHHMNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O2S.HI/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);1H.
What are the key properties of N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 541.42 g/mol, XLogP of 1.42, 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;hydroiodide is sourced from PubChem (CID 109379047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).