1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide

C18H21F3N2O5S — CID 47043800

IUPAC1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccc(OC(F)(F)F)cc1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C18H21F3N2O5S/c19-18(20,21)28-15-3-1-12(2-4-15)5-7-22-17(25)13-9-16(24)23(10-13)14-6-8-29(26,27)11-14/h1-4,13-14H,5-11H2,(H,22,25)
InChIKeyIROXBXLUHXQRAT-UHFFFAOYSA-N
MW434.44 g/mol
LogP1.28
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 47043800) has the molecular formula C18H21F3N2O5S and a molecular weight of 434.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
PubChem CID47043800
Molecular FormulaC18H21F3N2O5S
Molecular Weight434.44 g/mol
Exact Mass434.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccc(OC(F)(F)F)cc1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C18H21F3N2O5S/c19-18(20,21)28-15-3-1-12(2-4-15)5-7-22-17(25)13-9-16(24)23(10-13)14-6-8-29(26,27)11-14/h1-4,13-14H,5-11H2,(H,22,25)
InChIKeyIROXBXLUHXQRAT-UHFFFAOYSA-N
XLogP1.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184750
(3R)-N-(2-cyclopentylethyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 94022696
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 35439776
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801
(3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51954017
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 94177997
(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 51949055
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51939784
(3R)-1-cyclopentyl-5-oxo-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 97124433
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 51727389

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide (CID 47043800) is 1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide is O=C(NCCc1ccc(OC(F)(F)F)cc1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is IROXBXLUHXQRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5S/c19-18(20,21)28-15-3-1-12(2-4-15)5-7-22-17(25)13-9-16(24)23(10-13)14-6-8-29(26,27)11-14/h1-4,13-14H,5-11H2,(H,22,25).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 47043800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).