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

C16H29F3N4O3S — CID 109376535

IUPACN'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(/NCC1(S(C)(=O)=O)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4O3S/c1-13(16(17,18)19)22-6-8-23(9-7-22)14(20-2)21-12-15(27(3,24)25)4-10-26-11-5-15/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyYCVJOKCYUPMYJI-UHFFFAOYSA-N
MW414.49 g/mol
LogP0.72
Rot. Bonds4

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

N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376535) has the molecular formula C16H29F3N4O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376535
Molecular FormulaC16H29F3N4O3S
Molecular Weight414.49 g/mol
Exact Mass414.19
IUPAC NameN'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(/NCC1(S(C)(=O)=O)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4O3S/c1-13(16(17,18)19)22-6-8-23(9-7-22)14(20-2)21-12-15(27(3,24)25)4-10-26-11-5-15/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyYCVJOKCYUPMYJI-UHFFFAOYSA-N
XLogP0.72
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376535) is N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(/NCC1(S(C)(=O)=O)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is YCVJOKCYUPMYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O3S/c1-13(16(17,18)19)22-6-8-23(9-7-22)14(20-2)21-12-15(27(3,24)25)4-10-26-11-5-15/h13H,4-12H2,1-3H3,(H,20,21).
What are the key properties of N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 414.49 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).