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

C15H28F3N5O2S — CID 109376487

IUPACN'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)C1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O2S/c1-12(15(16,17)18)21-6-8-22(9-7-21)14(19-2)20-10-13-4-5-23(11-13)26(3,24)25/h12-13H,4-11H2,1-3H3,(H,19,20)
InChIKeyHKYYPRBWSZRWLE-UHFFFAOYSA-N
MW399.48 g/mol
LogP0.41
Rot. Bonds4

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

N'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376487) has the molecular formula C15H28F3N5O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376487
Molecular FormulaC15H28F3N5O2S
Molecular Weight399.48 g/mol
Exact Mass399.19
IUPAC NameN'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)C1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O2S/c1-12(15(16,17)18)21-6-8-22(9-7-21)14(19-2)20-10-13-4-5-23(11-13)26(3,24)25/h12-13H,4-11H2,1-3H3,(H,19,20)
InChIKeyHKYYPRBWSZRWLE-UHFFFAOYSA-N
XLogP0.41
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 50.41
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'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376487) is N'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC1CCN(S(C)(=O)=O)C1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is HKYYPRBWSZRWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O2S/c1-12(15(16,17)18)21-6-8-22(9-7-21)14(19-2)20-10-13-4-5-23(11-13)26(3,24)25/h12-13H,4-11H2,1-3H3,(H,19,20).
What are the key properties of N'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 399.48 g/mol, XLogP of 0.41, 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-methylsulfonylpyrrolidin-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).