N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide

C16H32F3N3O2S — CID 70939900

IUPACN-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide
SMILESCCC(C)N1CCN(CC(F)(F)F)CC1CN(C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C16H32F3N3O2S/c1-7-13(2)21-9-8-20(12-16(17,18)19)10-14(21)11-22(15(3,4)5)25(6,23)24/h13-14H,7-12H2,1-6H3
InChIKeyQMEBRFGHKLHQKC-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.39
Rot. Bonds6

About N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide

N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide (PubChem CID 70939900) has the molecular formula C16H32F3N3O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide.

Molecular Properties

Compound NameN-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide
PubChem CID70939900
Molecular FormulaC16H32F3N3O2S
Molecular Weight387.51 g/mol
Exact Mass387.22
IUPAC NameN-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide
SMILESCCC(C)N1CCN(CC(F)(F)F)CC1CN(C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C16H32F3N3O2S/c1-7-13(2)21-9-8-20(12-16(17,18)19)10-14(21)11-22(15(3,4)5)25(6,23)24/h13-14H,7-12H2,1-6H3
InChIKeyQMEBRFGHKLHQKC-UHFFFAOYSA-N
XLogP2.39
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide?
The IUPAC name of N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide (CID 70939900) is N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide.
What is the SMILES notation for N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide?
The canonical SMILES for N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide is CCC(C)N1CCN(CC(F)(F)F)CC1CN(C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide?
The InChIKey is QMEBRFGHKLHQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N3O2S/c1-7-13(2)21-9-8-20(12-16(17,18)19)10-14(21)11-22(15(3,4)5)25(6,23)24/h13-14H,7-12H2,1-6H3.
What are the key properties of N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide?
N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide has a molecular weight of 387.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide is sourced from PubChem (CID 70939900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).