(3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

C14H14F4N2O — CID 163316169

IUPAC(3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESO=C1NC[C@H]2CN(Cc3cc(F)ccc3C(F)(F)F)C[C@@H]12
InChIInChI=1S/C14H14F4N2O/c15-10-1-2-12(14(16,17)18)8(3-10)5-20-6-9-4-19-13(21)11(9)7-20/h1-3,9,11H,4-7H2,(H,19,21)/t9-,11+/m0/s1
InChIKeySAIDFSLGNUTXCB-GXSJLCMTSA-N
MW302.27 g/mol
LogP2.02
Rot. Bonds2

About (3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

(3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (PubChem CID 163316169) has the molecular formula C14H14F4N2O and a molecular weight of 302.27 g/mol. Its IUPAC name is (3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
PubChem CID163316169
Molecular FormulaC14H14F4N2O
Molecular Weight302.27 g/mol
Exact Mass302.10
IUPAC Name(3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESO=C1NC[C@H]2CN(Cc3cc(F)ccc3C(F)(F)F)C[C@@H]12
InChIInChI=1S/C14H14F4N2O/c15-10-1-2-12(14(16,17)18)8(3-10)5-20-6-9-4-19-13(21)11(9)7-20/h1-3,9,11H,4-7H2,(H,19,21)/t9-,11+/m0/s1
InChIKeySAIDFSLGNUTXCB-GXSJLCMTSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 134413230
(3aS,6aS)-5-[(2-phenylphenyl)methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 164689589
methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate
CID 164692786
3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 72891391
4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70736430
(4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887190
formic acid;methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate
CID 171316877
2-[5-fluoro-2-(trifluoromethyl)phenyl]acetaldehyde
CID 53403700
(3aS)-2-[(2-methoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470775
12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
CID 90874819
methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate
CID 155906730
N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
CID 91175716

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (CID 163316169) is (3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is O=C1NC[C@H]2CN(Cc3cc(F)ccc3C(F)(F)F)C[C@@H]12.
What is the InChIKey of (3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is SAIDFSLGNUTXCB-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H14F4N2O/c15-10-1-2-12(14(16,17)18)8(3-10)5-20-6-9-4-19-13(21)11(9)7-20/h1-3,9,11H,4-7H2,(H,19,21)/t9-,11+/m0/s1.
What are the key properties of (3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
(3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 302.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 163316169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).