5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C20H25F4N3O4 — CID 155869986

IUPAC5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1CC2CN(C(=O)Cc3cccc(F)c3)CC2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN3O2.C2HF3O2/c1-20(2)6-7-21-10-14-11-22(12-16(14)18(21)24)17(23)9-13-4-3-5-15(19)8-13;3-2(4,5)1(6)7/h3-5,8,14,16H,6-7,9-12H2,1-2H3;(H,6,7)
InChIKeyRJJZHIFDCFKRCD-UHFFFAOYSA-N
MW447.43 g/mol
LogP1.48
Rot. Bonds5

About 5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155869986) has the molecular formula C20H25F4N3O4 and a molecular weight of 447.43 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155869986
Molecular FormulaC20H25F4N3O4
Molecular Weight447.43 g/mol
Exact Mass447.18
IUPAC Name5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1CC2CN(C(=O)Cc3cccc(F)c3)CC2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN3O2.C2HF3O2/c1-20(2)6-7-21-10-14-11-22(12-16(14)18(21)24)17(23)9-13-4-3-5-15(19)8-13;3-2(4,5)1(6)7/h3-5,8,14,16H,6-7,9-12H2,1-2H3;(H,6,7)
InChIKeyRJJZHIFDCFKRCD-UHFFFAOYSA-N
XLogP1.48
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155865905
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113073822
5-[2-(dimethylamino)ethyl]-2-(1-fluorocyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131687047
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;hydrochloride
CID 120749905
2-(3-fluorophenyl)-1-[8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 131641109
2-(3-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110662498
(3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124806571
(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124818081
(3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(2-methylpyrazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131681642
1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155865264
1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155837800

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155869986) is 5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is CN(C)CCN1CC2CN(C(=O)Cc3cccc(F)c3)CC2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is RJJZHIFDCFKRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2.C2HF3O2/c1-20(2)6-7-21-10-14-11-22(12-16(14)18(21)24)17(23)9-13-4-3-5-15(19)8-13;3-2(4,5)1(6)7/h3-5,8,14,16H,6-7,9-12H2,1-2H3;(H,6,7).
What are the key properties of 5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 447.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).