1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one

C17H18F3N5O3S — CID 91630039

IUPAC1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cn(C2CN(S(=O)(=O)c3ccccc3C(F)(F)F)C2)nn1
InChIInChI=1S/C17H18F3N5O3S/c18-17(19,20)14-4-1-2-5-15(14)29(27,28)24-10-13(11-24)25-9-12(21-22-25)8-23-7-3-6-16(23)26/h1-2,4-5,9,13H,3,6-8,10-11H2
InChIKeyAGZWAQIWKMCQPH-UHFFFAOYSA-N
MW429.42 g/mol
LogP1.66
Rot. Bonds5

About 1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one

1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one (PubChem CID 91630039) has the molecular formula C17H18F3N5O3S and a molecular weight of 429.42 g/mol. Its IUPAC name is 1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
PubChem CID91630039
Molecular FormulaC17H18F3N5O3S
Molecular Weight429.42 g/mol
Exact Mass429.11
IUPAC Name1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cn(C2CN(S(=O)(=O)c3ccccc3C(F)(F)F)C2)nn1
InChIInChI=1S/C17H18F3N5O3S/c18-17(19,20)14-4-1-2-5-15(14)29(27,28)24-10-13(11-24)25-9-12(21-22-25)8-23-7-3-6-16(23)26/h1-2,4-5,9,13H,3,6-8,10-11H2
InChIKeyAGZWAQIWKMCQPH-UHFFFAOYSA-N
XLogP1.66
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one (CID 91630039) is 1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cn(C2CN(S(=O)(=O)c3ccccc3C(F)(F)F)C2)nn1.
What is the InChIKey of 1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is AGZWAQIWKMCQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O3S/c18-17(19,20)14-4-1-2-5-15(14)29(27,28)24-10-13(11-24)25-9-12(21-22-25)8-23-7-3-6-16(23)26/h1-2,4-5,9,13H,3,6-8,10-11H2.
What are the key properties of 1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 429.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-[2-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 91630039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).