N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C25H23F6N3O6 — CID 87293250

IUPACN-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)Nc1ccc2c(c1)C(=O)c1cc(N3CC4CNCC4C3)ccc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O2.2C2HF3O2/c1-12(25)23-15-2-4-17-18-5-3-16(7-20(18)21(26)19(17)6-15)24-10-13-8-22-9-14(13)11-24;2*3-2(4,5)1(6)7/h2-7,13-14,22H,8-11H2,1H3,(H,23,25);2*(H,6,7)
InChIKeyVETFYKLFWPXTTB-UHFFFAOYSA-N
MW575.46 g/mol
LogP3.78
Rot. Bonds2

About N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87293250) has the molecular formula C25H23F6N3O6 and a molecular weight of 575.46 g/mol. Its IUPAC name is N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87293250
Molecular FormulaC25H23F6N3O6
Molecular Weight575.46 g/mol
Exact Mass575.15
IUPAC NameN-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)Nc1ccc2c(c1)C(=O)c1cc(N3CC4CNCC4C3)ccc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O2.2C2HF3O2/c1-12(25)23-15-2-4-17-18-5-3-16(7-20(18)21(26)19(17)6-15)24-10-13-8-22-9-14(13)11-24;2*3-2(4,5)1(6)7/h2-7,13-14,22H,8-11H2,1H3,(H,23,25);2*(H,6,7)
InChIKeyVETFYKLFWPXTTB-UHFFFAOYSA-N
XLogP3.78
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.46
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-Amino-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one
CID 11220900
2-[7-Methyl-3,7-diazabicyclo[3.3.0]octan-3-yl]-fluoren-9-one
CID 11381163
2,7-Bis((pyrrolidino)acetamido)fluoren-9-one
CID 188229
N-[9-oxo-7-(3-pyrrolidin-1-ylpropanoylamino)fluoren-2-yl]-3-pyrrolidin-1-ylpropanamide
CID 72697295
methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 67164127
N-[2-[[3-(aminomethyl)-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 70088754
2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1,2-dihydroinden-2-yl]-N-methylacetamide
CID 123661333
3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139301979
7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-fluorofluoren-9-one
CID 148873296
7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-fluorofluoren-9-one
CID 155185871
1-Fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)fluoren-9-one
CID 155186187
3-[1,1-difluoro-2-oxo-2-[2-(4-oxohexanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 157645506

Frequently Asked Questions

What is the IUPAC name of N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 87293250) is N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)Nc1ccc2c(c1)C(=O)c1cc(N3CC4CNCC4C3)ccc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VETFYKLFWPXTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.2C2HF3O2/c1-12(25)23-15-2-4-17-18-5-3-16(7-20(18)21(26)19(17)6-15)24-10-13-8-22-9-14(13)11-24;2*3-2(4,5)1(6)7/h2-7,13-14,22H,8-11H2,1H3,(H,23,25);2*(H,6,7).
What are the key properties of N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.46 g/mol, XLogP of 3.78, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87293250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).