(3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C21H17F3N2O4S — CID 134412595

IUPAC(3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2cccc3c2S(=O)(=O)C=C3)C1=O
InChIInChI=1S/C21H17F3N2O4S/c1-26-11-15(12-5-7-14(8-6-12)21(22,23)24)17(20(26)28)19(27)25-16-4-2-3-13-9-10-31(29,30)18(13)16/h2-10,15,17H,11H2,1H3,(H,25,27)/t15-,17+/m1/s1
InChIKeyFELBMHFTWCUHGR-WBVHZDCISA-N
MW450.44 g/mol
LogP3.27
Rot. Bonds3

About (3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134412595) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is (3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134412595
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name(3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2cccc3c2S(=O)(=O)C=C3)C1=O
InChIInChI=1S/C21H17F3N2O4S/c1-26-11-15(12-5-7-14(8-6-12)21(22,23)24)17(20(26)28)19(27)25-16-4-2-3-13-9-10-31(29,30)18(13)16/h2-10,15,17H,11H2,1H3,(H,25,27)/t15-,17+/m1/s1
InChIKeyFELBMHFTWCUHGR-WBVHZDCISA-N
XLogP3.27
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134412595) is (3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2cccc3c2S(=O)(=O)C=C3)C1=O.
What is the InChIKey of (3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is FELBMHFTWCUHGR-WBVHZDCISA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c1-26-11-15(12-5-7-14(8-6-12)21(22,23)24)17(20(26)28)19(27)25-16-4-2-3-13-9-10-31(29,30)18(13)16/h2-10,15,17H,11H2,1H3,(H,25,27)/t15-,17+/m1/s1.
What are the key properties of (3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 450.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).