6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one

C25H23F3N2O5 — CID 149069135

IUPAC6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(C(=O)N3C[C@H]4CN(C(=O)CCc5ccc(OC(F)(F)F)cc5)C[C@@H]4C3)cc2O1
InChIInChI=1S/C25H23F3N2O5/c26-25(27,28)35-20-6-1-15(2-7-20)3-8-22(31)29-11-18-13-30(14-19(18)12-29)24(33)17-5-4-16-10-23(32)34-21(16)9-17/h1-2,4-7,9,18-19H,3,8,10-14H2/t18-,19-/m1/s1
InChIKeyQNKYXGCYDAEHPD-RTBURBONSA-N
MW488.46 g/mol
LogP3.21
Rot. Bonds5

About 6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one

6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one (PubChem CID 149069135) has the molecular formula C25H23F3N2O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is 6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one
PubChem CID149069135
Molecular FormulaC25H23F3N2O5
Molecular Weight488.46 g/mol
Exact Mass488.16
IUPAC Name6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(C(=O)N3C[C@H]4CN(C(=O)CCc5ccc(OC(F)(F)F)cc5)C[C@@H]4C3)cc2O1
InChIInChI=1S/C25H23F3N2O5/c26-25(27,28)35-20-6-1-15(2-7-20)3-8-22(31)29-11-18-13-30(14-19(18)12-29)24(33)17-5-4-16-10-23(32)34-21(16)9-17/h1-2,4-7,9,18-19H,3,8,10-14H2/t18-,19-/m1/s1
InChIKeyQNKYXGCYDAEHPD-RTBURBONSA-N
XLogP3.21
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;dihydrochloride
CID 118599221
(3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 118555867
[(3aR,6aR)-2-[4-[4-(trifluoromethoxy)phenyl]but-1-en-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(aminosulfonimidoyl)phenyl]methanone
CID 162593694
4-[2-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 123361103
(2R)-4-[3-[4-(trifluoromethoxy)phenyl]propanoyl]morpholine-2-carboxamide
CID 95174211
3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one
CID 147622228
1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 135249289
1-[(3aR,6aS)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 135238143
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
4-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119251700
1-(3-methylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119579614

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one?
The IUPAC name of 6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one (CID 149069135) is 6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one?
The canonical SMILES for 6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one is O=C1Cc2ccc(C(=O)N3C[C@H]4CN(C(=O)CCc5ccc(OC(F)(F)F)cc5)C[C@@H]4C3)cc2O1.
What is the InChIKey of 6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one?
The InChIKey is QNKYXGCYDAEHPD-RTBURBONSA-N. The full InChI is InChI=1S/C25H23F3N2O5/c26-25(27,28)35-20-6-1-15(2-7-20)3-8-22(31)29-11-18-13-30(14-19(18)12-29)24(33)17-5-4-16-10-23(32)34-21(16)9-17/h1-2,4-7,9,18-19H,3,8,10-14H2/t18-,19-/m1/s1.
What are the key properties of 6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one?
6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one has a molecular weight of 488.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 149069135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).