N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide

C18H36F3N3O2S — CID 70938622

IUPACN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(N1CCN(CC(F)(F)F)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C18H36F3N3O2S/c1-14(16(2,3)4)23-10-9-22(13-18(19,20)21)11-15(23)12-24(17(5,6)7)27(8,25)26/h14-15H,9-13H2,1-8H3
InChIKeyVINCWCHIDIFRBV-UHFFFAOYSA-N
MW415.57 g/mol
LogP3.03
Rot. Bonds5

About N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide

N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 70938622) has the molecular formula C18H36F3N3O2S and a molecular weight of 415.57 g/mol. Its IUPAC name is N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
PubChem CID70938622
Molecular FormulaC18H36F3N3O2S
Molecular Weight415.57 g/mol
Exact Mass415.25
IUPAC NameN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(N1CCN(CC(F)(F)F)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C18H36F3N3O2S/c1-14(16(2,3)4)23-10-9-22(13-18(19,20)21)11-15(23)12-24(17(5,6)7)27(8,25)26/h14-15H,9-13H2,1-8H3
InChIKeyVINCWCHIDIFRBV-UHFFFAOYSA-N
XLogP3.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide (CID 70938622) is N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide is CC(N1CCN(CC(F)(F)F)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
The InChIKey is VINCWCHIDIFRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36F3N3O2S/c1-14(16(2,3)4)23-10-9-22(13-18(19,20)21)11-15(23)12-24(17(5,6)7)27(8,25)26/h14-15H,9-13H2,1-8H3.
What are the key properties of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 415.57 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 70938622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).