2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone

C13H16F3N3O — CID 114610462

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1CC(F)(F)F)N1CC2CNCC2C1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)8-18-3-1-2-11(18)12(20)19-6-9-4-17-5-10(9)7-19/h1-3,9-10,17H,4-8H2
InChIKeySZBZHMRGXDBBCS-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.34
Rot. Bonds2

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone (PubChem CID 114610462) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
PubChem CID114610462
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1CC(F)(F)F)N1CC2CNCC2C1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)8-18-3-1-2-11(18)12(20)19-6-9-4-17-5-10(9)7-19/h1-3,9-10,17H,4-8H2
InChIKeySZBZHMRGXDBBCS-UHFFFAOYSA-N
XLogP1.34
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone with MolForge

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Related Compounds

4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 114608850
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610611
[4-(2-aminoethyl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610353
(4-amino-3-methylpiperidin-1-yl)-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610527
(3-amino-4-methylpiperidin-1-yl)-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610325
[3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610644
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-(trifluoromethyl)phenyl]methanone
CID 66212172
[5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610349
N-(pyrrolidin-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114610544
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
(2R)-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]piperidine-2-carboxylic acid
CID 104939954
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114609733

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone (CID 114610462) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone is O=C(c1cccn1CC(F)(F)F)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The InChIKey is SZBZHMRGXDBBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)8-18-3-1-2-11(18)12(20)19-6-9-4-17-5-10(9)7-19/h1-3,9-10,17H,4-8H2.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone has a molecular weight of 287.28 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 114610462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).