N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C20H19F3N2O3S — CID 145215684

IUPACN-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1C/C(=C\c2ccccc2)C(=O)N1Cc1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H19F3N2O3S/c1-14-11-17(12-15-7-3-2-4-8-15)19(26)25(14)13-16-9-5-6-10-18(16)24-29(27,28)20(21,22)23/h2-10,12,14,24H,11,13H2,1H3/b17-12+
InChIKeyBILROWBJJCCOSX-SFQUDFHCSA-N
MW424.44 g/mol
LogP4.15
Rot. Bonds5

About N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 145215684) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID145215684
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC NameN-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1C/C(=C\c2ccccc2)C(=O)N1Cc1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H19F3N2O3S/c1-14-11-17(12-15-7-3-2-4-8-15)19(26)25(14)13-16-9-5-6-10-18(16)24-29(27,28)20(21,22)23/h2-10,12,14,24H,11,13H2,1H3/b17-12+
InChIKeyBILROWBJJCCOSX-SFQUDFHCSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
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-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 145215684) is N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC1C/C(=C\c2ccccc2)C(=O)N1Cc1ccccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is BILROWBJJCCOSX-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-14-11-17(12-15-7-3-2-4-8-15)19(26)25(14)13-16-9-5-6-10-18(16)24-29(27,28)20(21,22)23/h2-10,12,14,24H,11,13H2,1H3/b17-12+.
What are the key properties of N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 424.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 145215684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).