(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C19H18F4N2O3S — CID 127022118

IUPAC(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C17H17FN2OS.C2HF3O2/c18-14-3-1-12(2-4-14)7-19-8-13-9-20(15-5-6-22-11-15)17(21)16(13)10-19;3-2(4,5)1(6)7/h1-6,11,13,16H,7-10H2;(H,6,7)/t13-,16-;/m0./s1
InChIKeyBSSZVOMQYGVUPC-LINSIKMZSA-N
MW430.42 g/mol
LogP3.62
Rot. Bonds3

About (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022118) has the molecular formula C19H18F4N2O3S and a molecular weight of 430.42 g/mol. Its IUPAC name is (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022118
Molecular FormulaC19H18F4N2O3S
Molecular Weight430.42 g/mol
Exact Mass430.10
IUPAC Name(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C17H17FN2OS.C2HF3O2/c18-14-3-1-12(2-4-14)7-19-8-13-9-20(15-5-6-22-11-15)17(21)16(13)10-19;3-2(4,5)1(6)7/h1-6,11,13,16H,7-10H2;(H,6,7)/t13-,16-;/m0./s1
InChIKeyBSSZVOMQYGVUPC-LINSIKMZSA-N
XLogP3.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376783
(5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471809
8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one
CID 134786396
1-(2-Methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 118743276
1-(2-Methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 118743278
(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022285
N-methyl-5-oxo-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 55359304
4-(2-Thiophen-2-ylpyrrolidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 55360119
1-(2,4-difluorophenyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55622766
1-(3,5-Difluorophenyl)-4-(2-thiophen-3-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 56005974
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 60211133
(3R)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 95298263

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127022118) is (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2CN1c1ccsc1.
What is the InChIKey of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is BSSZVOMQYGVUPC-LINSIKMZSA-N. The full InChI is InChI=1S/C17H17FN2OS.C2HF3O2/c18-14-3-1-12(2-4-14)7-19-8-13-9-20(15-5-6-22-11-15)17(21)16(13)10-19;3-2(4,5)1(6)7/h1-6,11,13,16H,7-10H2;(H,6,7)/t13-,16-;/m0./s1.
What are the key properties of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 430.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).