2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate

C18H11F3NO4S- — CID 6972963

IUPAC2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate
SMILESO=C([O-])c1ccccc1S[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H12F3NO4S/c19-18(20,21)10-4-3-5-11(8-10)22-15(23)9-14(16(22)24)27-13-7-2-1-6-12(13)17(25)26/h1-8,14H,9H2,(H,25,26)/p-1/t14-/m1/s1
InChIKeyUIAHBWHJZBKBPH-CQSZACIVSA-M
MW394.35 g/mol
LogP2.49
Rot. Bonds4

About 2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate

2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate (PubChem CID 6972963) has the molecular formula C18H11F3NO4S- and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate
PubChem CID6972963
Molecular FormulaC18H11F3NO4S-
Molecular Weight394.35 g/mol
Exact Mass394.04
IUPAC Name2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate
SMILESO=C([O-])c1ccccc1S[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H12F3NO4S/c19-18(20,21)10-4-3-5-11(8-10)22-15(23)9-14(16(22)24)27-13-7-2-1-6-12(13)17(25)26/h1-8,14H,9H2,(H,25,26)/p-1/t14-/m1/s1
InChIKeyUIAHBWHJZBKBPH-CQSZACIVSA-M
XLogP2.49
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-N-phenylbenzamide
CID 5263445
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 4653975
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5263435
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7116153
(3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 6977361
2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 1347483
2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 2234321
(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2374368
2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7902601
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate
CID 6922257
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 66488896

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate?
The IUPAC name of 2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate (CID 6972963) is 2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate.
What is the SMILES notation for 2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate?
The canonical SMILES for 2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate is O=C([O-])c1ccccc1S[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate?
The InChIKey is UIAHBWHJZBKBPH-CQSZACIVSA-M. The full InChI is InChI=1S/C18H12F3NO4S/c19-18(20,21)10-4-3-5-11(8-10)22-15(23)9-14(16(22)24)27-13-7-2-1-6-12(13)17(25)26/h1-8,14H,9H2,(H,25,26)/p-1/t14-/m1/s1.
What are the key properties of 2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate?
2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate has a molecular weight of 394.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate is sourced from PubChem (CID 6972963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).