(3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione

C22H19BrF2N2O3 — CID 26479732

IUPAC(3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione
SMILESCCN1C(=O)[C@H]2C(c3ccccc3)(c3ccccc3)N(C)C(=O)[C@]2(C(F)(F)Br)C1=O
InChIInChI=1S/C22H19BrF2N2O3/c1-3-27-17(28)16-20(19(27)30,22(23,24)25)18(29)26(2)21(16,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3/t16-,20+/m1/s1
InChIKeySJVPAMRKPNQCGT-UZLBHIALSA-N
MW477.31 g/mol
LogP3.38
Rot. Bonds4

About (3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione

(3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione (PubChem CID 26479732) has the molecular formula C22H19BrF2N2O3 and a molecular weight of 477.31 g/mol. Its IUPAC name is (3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione.

Molecular Properties

Compound Name(3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione
PubChem CID26479732
Molecular FormulaC22H19BrF2N2O3
Molecular Weight477.31 g/mol
Exact Mass476.05
IUPAC Name(3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione
SMILESCCN1C(=O)[C@H]2C(c3ccccc3)(c3ccccc3)N(C)C(=O)[C@]2(C(F)(F)Br)C1=O
InChIInChI=1S/C22H19BrF2N2O3/c1-3-27-17(28)16-20(19(27)30,22(23,24)25)18(29)26(2)21(16,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3/t16-,20+/m1/s1
InChIKeySJVPAMRKPNQCGT-UZLBHIALSA-N
XLogP3.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione
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1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955
3-methyl-4,4,5-triphenyl-1,3-oxazolidin-2-one
CID 67774392
3-(2,2-dimethylpropyl)-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 14068960
5-(2-bromophenyl)-3-ethylimidazolidine-2,4-dione
CID 154762580
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 40942610
3-ethyl-5-phenylimidazolidine-2,4-dione
CID 3292
(5S)-5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione
CID 45095321
(5S)-5-phenyl-5-propyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 40882948
3-ethyl-5-phenylimidazolidine-2,4-dione;hydrochloride
CID 140541909
22-ethyl-22-azahexacyclo[6.6.6.31,8.02,7.09,14.015,20]tricosa-2,4,6,9,11,13,15,17,19-nonaene-21,23-dione
CID 102027308
5-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 59370424

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione?
The IUPAC name of (3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione (CID 26479732) is (3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione.
What is the SMILES notation for (3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione?
The canonical SMILES for (3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione is CCN1C(=O)[C@H]2C(c3ccccc3)(c3ccccc3)N(C)C(=O)[C@]2(C(F)(F)Br)C1=O.
What is the InChIKey of (3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione?
The InChIKey is SJVPAMRKPNQCGT-UZLBHIALSA-N. The full InChI is InChI=1S/C22H19BrF2N2O3/c1-3-27-17(28)16-20(19(27)30,22(23,24)25)18(29)26(2)21(16,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of (3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione?
(3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione has a molecular weight of 477.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione is sourced from PubChem (CID 26479732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).