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

C22H23F3N2O — CID 131685699

IUPAC(3aS,6aS)-4-(1-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(c1ccccc1)N1C(=O)C[C@H]2[C@@H]1CCN2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O/c1-15(17-7-3-2-4-8-17)27-19-10-11-26(20(19)13-21(27)28)14-16-6-5-9-18(12-16)22(23,24)25/h2-9,12,15,19-20H,10-11,13-14H2,1H3/t15?,19-,20-/m0/s1
InChIKeyXFLYUJVDRLTUJC-FIRGRZAASA-N
MW388.43 g/mol
LogP4.64
Rot. Bonds4

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

(3aS,6aS)-4-(1-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 131685699) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is (3aS,6aS)-4-(1-phenylethyl)-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-(1-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID131685699
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name(3aS,6aS)-4-(1-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(c1ccccc1)N1C(=O)C[C@H]2[C@@H]1CCN2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O/c1-15(17-7-3-2-4-8-17)27-19-10-11-26(20(19)13-21(27)28)14-16-6-5-9-18(12-16)22(23,24)25/h2-9,12,15,19-20H,10-11,13-14H2,1H3/t15?,19-,20-/m0/s1
InChIKeyXFLYUJVDRLTUJC-FIRGRZAASA-N
XLogP4.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685696
(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
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
(3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 132550857
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide
CID 60556882
3-[(4-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)methyl]benzonitrile
CID 118750626
2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119202992
1-[[3-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
CID 141283536
2-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]isoindole-1,3-dione
CID 167217915
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-(1-phenylethyl)-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-(1-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 131685699) is (3aS,6aS)-4-(1-phenylethyl)-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-(1-phenylethyl)-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-(1-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(c1ccccc1)N1C(=O)C[C@H]2[C@@H]1CCN2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (3aS,6aS)-4-(1-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is XFLYUJVDRLTUJC-FIRGRZAASA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-15(17-7-3-2-4-8-17)27-19-10-11-26(20(19)13-21(27)28)14-16-6-5-9-18(12-16)22(23,24)25/h2-9,12,15,19-20H,10-11,13-14H2,1H3/t15?,19-,20-/m0/s1.
What are the key properties of (3aS,6aS)-4-(1-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aS)-4-(1-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 388.43 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-(1-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 131685699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).