N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide

C13H21F3N2O3S — CID 56789010

IUPACN-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCC(C)=CC(=O)N1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1
InChIInChI=1S/C13H21F3N2O3S/c1-10(2)8-12(19)17-6-4-11(5-7-17)18(22(3,20)21)9-13(14,15)16/h8,11H,4-7,9H2,1-3H3
InChIKeyGZFLGRBXHSOMBC-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.77
Rot. Bonds4

About N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide

N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 56789010) has the molecular formula C13H21F3N2O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID56789010
Molecular FormulaC13H21F3N2O3S
Molecular Weight342.38 g/mol
Exact Mass342.12
IUPAC NameN-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCC(C)=CC(=O)N1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1
InChIInChI=1S/C13H21F3N2O3S/c1-10(2)8-12(19)17-6-4-11(5-7-17)18(22(3,20)21)9-13(14,15)16/h8,11H,4-7,9H2,1-3H3
InChIKeyGZFLGRBXHSOMBC-UHFFFAOYSA-N
XLogP1.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 56789010) is N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide is CC(C)=CC(=O)N1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1.
What is the InChIKey of N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is GZFLGRBXHSOMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3S/c1-10(2)8-12(19)17-6-4-11(5-7-17)18(22(3,20)21)9-13(14,15)16/h8,11H,4-7,9H2,1-3H3.
What are the key properties of N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 342.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 56789010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).