(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C17H18F4N2O4S — CID 51949055

IUPAC(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1C(F)(F)F)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C17H18F4N2O4S/c18-12-2-1-10(14(6-12)17(19,20)21)7-22-16(25)11-5-15(24)23(8-11)13-3-4-28(26,27)9-13/h1-2,6,11,13H,3-5,7-9H2,(H,22,25)/t11-,13-/m0/s1
InChIKeySHOPDIFNUFAGSP-AAEUAGOBSA-N
MW422.40 g/mol
LogP1.50
Rot. Bonds4

About (3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 51949055) has the molecular formula C17H18F4N2O4S and a molecular weight of 422.40 g/mol. Its IUPAC name is (3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID51949055
Molecular FormulaC17H18F4N2O4S
Molecular Weight422.40 g/mol
Exact Mass422.09
IUPAC Name(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1C(F)(F)F)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C17H18F4N2O4S/c18-12-2-1-10(14(6-12)17(19,20)21)7-22-16(25)11-5-15(24)23(8-11)13-3-4-28(26,27)9-13/h1-2,6,11,13H,3-5,7-9H2,(H,22,25)/t11-,13-/m0/s1
InChIKeySHOPDIFNUFAGSP-AAEUAGOBSA-N
XLogP1.50
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184750
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
1-(2-fluorophenyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 46485730
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51939784
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113184836
(3R)-N-(2-cyclopentylethyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 94022696
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 47043800
1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 43060109
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 35439776
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184809
N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184770
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 51949055) is (3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCc1ccc(F)cc1C(F)(F)F)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of (3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SHOPDIFNUFAGSP-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H18F4N2O4S/c18-12-2-1-10(14(6-12)17(19,20)21)7-22-16(25)11-5-15(24)23(8-11)13-3-4-28(26,27)9-13/h1-2,6,11,13H,3-5,7-9H2,(H,22,25)/t11-,13-/m0/s1.
What are the key properties of (3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 422.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51949055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).