(3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C21H27F3N2O3 — CID 71008801

IUPAC(3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCC(C)(C)CC(=O)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIInChI=1S/C21H27F3N2O3/c1-20(2,3)10-18(27)25-11-14-8-9-26(19(28)17(14)12-25)15-4-6-16(7-5-15)29-13-21(22,23)24/h4-7,14,17H,8-13H2,1-3H3/t14-,17+/m1/s1
InChIKeyTUTZPAJFLXAIQH-PBHICJAKSA-N
MW412.45 g/mol
LogP3.88
Rot. Bonds4

About (3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71008801) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71008801
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name(3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCC(C)(C)CC(=O)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIInChI=1S/C21H27F3N2O3/c1-20(2,3)10-18(27)25-11-14-8-9-26(19(28)17(14)12-25)15-4-6-16(7-5-15)29-13-21(22,23)24/h4-7,14,17H,8-13H2,1-3H3/t14-,17+/m1/s1
InChIKeyTUTZPAJFLXAIQH-PBHICJAKSA-N
XLogP3.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

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CID 6457883
1-(4-Methoxyphenyl)-4-(morpholin-4-ylcarbonyl)pyrrolidin-2-one
CID 6458630
1-(4-Methoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 6460167
N-(4-ethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 229285
2-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 118712050
2-(4-Ethoxyphenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2853944
N-(2,4-difluorophenyl)[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide
CID 647182
5-Oxo-1-(4-propoxy-phenyl)-pyrrolidine-3-carboxylic acid (2-fluoro-phenyl)-amide
CID 649467
N-(4-ethoxyphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 655329
2-oxo-N-(4-propoxyphenyl)-3-piperidinecarboxamide
CID 2911661
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(4-ethoxyphenyl)acetamide
CID 2969793

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71008801) is (3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CC(C)(C)CC(=O)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is TUTZPAJFLXAIQH-PBHICJAKSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-20(2,3)10-18(27)25-11-14-8-9-26(19(28)17(14)12-25)15-4-6-16(7-5-15)29-13-21(22,23)24/h4-7,14,17H,8-13H2,1-3H3/t14-,17+/m1/s1.
What are the key properties of (3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 412.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(3,3-dimethylbutanoyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71008801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).