(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C21H19F5N2O — CID 131685696

IUPAC(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@H]2[C@H](CCN2Cc2cccc(C(F)(F)F)c2)N1Cc1cccc(F)c1F
InChIInChI=1S/C21H19F5N2O/c22-16-6-2-4-14(20(16)23)12-28-17-7-8-27(18(17)10-19(28)29)11-13-3-1-5-15(9-13)21(24,25)26/h1-6,9,17-18H,7-8,10-12H2/t17-,18-/m0/s1
InChIKeyXWJBGDXREXBTSP-ROUUACIJSA-N
MW410.39 g/mol
LogP4.36
Rot. Bonds4

About (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 131685696) has the molecular formula C21H19F5N2O and a molecular weight of 410.39 g/mol. Its IUPAC name is (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID131685696
Molecular FormulaC21H19F5N2O
Molecular Weight410.39 g/mol
Exact Mass410.14
IUPAC Name(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@H]2[C@H](CCN2Cc2cccc(C(F)(F)F)c2)N1Cc1cccc(F)c1F
InChIInChI=1S/C21H19F5N2O/c22-16-6-2-4-14(20(16)23)12-28-17-7-8-27(18(17)10-19(28)29)11-13-3-1-5-15(9-13)21(24,25)26/h1-6,9,17-18H,7-8,10-12H2/t17-,18-/m0/s1
InChIKeyXWJBGDXREXBTSP-ROUUACIJSA-N
XLogP4.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

(3aS,6aS)-4-benzyl-1-[(2,3-difluorophenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685444
(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685485
(3aS,6aS)-4-[(2,5-dimethylpyrazol-3-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685516
(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 171695652
(3aS,6aS)-1-(cyclohexylmethyl)-4-[(2,3-difluorophenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155864653
(3aS,6aS)-4-(1-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685699
2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 166541754
(3aR,6aS)-1-[(3-fluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458763
(4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26349599
(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685676
4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134071428
3-[[(3aR,6aS)-5-oxo-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 124808603

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 131685696) is (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is O=C1C[C@H]2[C@H](CCN2Cc2cccc(C(F)(F)F)c2)N1Cc1cccc(F)c1F.
What is the InChIKey of (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is XWJBGDXREXBTSP-ROUUACIJSA-N. The full InChI is InChI=1S/C21H19F5N2O/c22-16-6-2-4-14(20(16)23)12-28-17-7-8-27(18(17)10-19(28)29)11-13-3-1-5-15(9-13)21(24,25)26/h1-6,9,17-18H,7-8,10-12H2/t17-,18-/m0/s1.
What are the key properties of (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 410.39 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 131685696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).