1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone

C20H23F2N3O3 — CID 171143405

IUPAC1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1CC2CN(C(=O)c3ccc(F)c(F)c3)CC2(C(=O)N2CCCC2)C1
InChIInChI=1S/C20H23F2N3O3/c1-13(26)24-9-15-10-25(18(27)14-4-5-16(21)17(22)8-14)12-20(15,11-24)19(28)23-6-2-3-7-23/h4-5,8,15H,2-3,6-7,9-12H2,1H3
InChIKeyNNBMSXHEVXMVLO-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.51
Rot. Bonds2

About 1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone

1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone (PubChem CID 171143405) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
PubChem CID171143405
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1CC2CN(C(=O)c3ccc(F)c(F)c3)CC2(C(=O)N2CCCC2)C1
InChIInChI=1S/C20H23F2N3O3/c1-13(26)24-9-15-10-25(18(27)14-4-5-16(21)17(22)8-14)12-20(15,11-24)19(28)23-6-2-3-7-23/h4-5,8,15H,2-3,6-7,9-12H2,1H3
InChIKeyNNBMSXHEVXMVLO-UHFFFAOYSA-N
XLogP1.51
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone with MolForge

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Related Compounds

N-[1-(3,4-difluorobenzoyl)piperidin-3-yl]acetamide
CID 47250997
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
(3aR,8aR)-2-acetyl-5-(pyridine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386694
(3aS,6aR)-2-(3-fluoro-4-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681939
[(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone
CID 138381441
(3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419415
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-difluorophenyl)methanone;hydrochloride
CID 120814455
(3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 82249346

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone (CID 171143405) is 1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone is CC(=O)N1CC2CN(C(=O)c3ccc(F)c(F)c3)CC2(C(=O)N2CCCC2)C1.
What is the InChIKey of 1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The InChIKey is NNBMSXHEVXMVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c1-13(26)24-9-15-10-25(18(27)14-4-5-16(21)17(22)8-14)12-20(15,11-24)19(28)23-6-2-3-7-23/h4-5,8,15H,2-3,6-7,9-12H2,1H3.
What are the key properties of 1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone has a molecular weight of 391.42 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 171143405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).