[2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone

C22H26F3N3O3 — CID 121412852

IUPAC[2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone
SMILESCc1oc(N2CC3CN(C(=O)c4ccccc4CC(F)(F)F)CC3C2)nc1C(C)(C)O
InChIInChI=1S/C22H26F3N3O3/c1-13-18(21(2,3)30)26-20(31-13)28-11-15-9-27(10-16(15)12-28)19(29)17-7-5-4-6-14(17)8-22(23,24)25/h4-7,15-16,30H,8-12H2,1-3H3
InChIKeyZSEUVLZVDFXWKP-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.52
Rot. Bonds4

About [2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone

[2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone (PubChem CID 121412852) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is [2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone
PubChem CID121412852
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name[2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone
SMILESCc1oc(N2CC3CN(C(=O)c4ccccc4CC(F)(F)F)CC3C2)nc1C(C)(C)O
InChIInChI=1S/C22H26F3N3O3/c1-13-18(21(2,3)30)26-20(31-13)28-11-15-9-27(10-16(15)12-28)19(29)17-7-5-4-6-14(17)8-22(23,24)25/h4-7,15-16,30H,8-12H2,1-3H3
InChIKeyZSEUVLZVDFXWKP-UHFFFAOYSA-N
XLogP3.52
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone with MolForge

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Related Compounds

(2-cyclobutylphenyl)-[2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 121412847
[2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 121427945
[2-(4-ethyl-5-methyl-1,3-oxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methanone
CID 121427993
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 52917242
[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 126818111
[(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 165124178
[2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 129179536
5-[(3aS,6aR)-5-(2-propylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-1,3,4-thiadiazol-2-one
CID 167745002
[(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 171692935
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116901
[2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 67116596
[2-(6-methyl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116353

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone?
The IUPAC name of [2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone (CID 121412852) is [2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone.
What is the SMILES notation for [2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone?
The canonical SMILES for [2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone is Cc1oc(N2CC3CN(C(=O)c4ccccc4CC(F)(F)F)CC3C2)nc1C(C)(C)O.
What is the InChIKey of [2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone?
The InChIKey is ZSEUVLZVDFXWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-13-18(21(2,3)30)26-20(31-13)28-11-15-9-27(10-16(15)12-28)19(29)17-7-5-4-6-14(17)8-22(23,24)25/h4-7,15-16,30H,8-12H2,1-3H3.
What are the key properties of [2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone?
[2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone has a molecular weight of 437.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone is sourced from PubChem (CID 121412852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).