[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid

C22H28F4N2O4 — CID 127022636

IUPAC[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O2.C2HF3O2/c1-14-2-3-16(12-17(14)21)20(24)23-9-5-18-19(23)4-8-22(18)13-15-6-10-25-11-7-15;3-2(4,5)1(6)7/h2-3,12,15,18-19H,4-11,13H2,1H3;(H,6,7)/t18-,19+;/m0./s1
InChIKeyCFMLHOAEMDLROF-GRTNUQQKSA-N
MW460.47 g/mol
LogP3.48
Rot. Bonds3

About [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid

[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022636) has the molecular formula C22H28F4N2O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022636
Molecular FormulaC22H28F4N2O4
Molecular Weight460.47 g/mol
Exact Mass460.20
IUPAC Name[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O2.C2HF3O2/c1-14-2-3-16(12-17(14)21)20(24)23-9-5-18-19(23)4-8-22(18)13-15-6-10-25-11-7-15;3-2(4,5)1(6)7/h2-3,12,15,18-19H,4-11,13H2,1H3;(H,6,7)/t18-,19+;/m0./s1
InChIKeyCFMLHOAEMDLROF-GRTNUQQKSA-N
XLogP3.48
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS*,6aR*)-5-(4-fluorobenzoyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56757065
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone
CID 97362582
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone
CID 97459004
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluorophenyl)methanone
CID 97459005
4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
CID 97459036
Isonipecotic acid, N-(3-fluoro-4-trifluoromethylbenzoyl)-, pentyl ester
CID 91731203
Isonipecotic acid, N-(3-fluoro-4-trifluoromethylbenzoyl)-, isohexyl ester
CID 91731299
(3aR*,6aR*)-2-(4-methylbenzoyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72868101
(2-Fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744385
3-Fluoro-N-[4-(hydroxymethyl)-1-(oxan-4-YL)pyrrolidin-3-YL]-4-methylbenzamide
CID 124049735
(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021436
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022131

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 127022636) is [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is CFMLHOAEMDLROF-GRTNUQQKSA-N. The full InChI is InChI=1S/C20H27FN2O2.C2HF3O2/c1-14-2-3-16(12-17(14)21)20(24)23-9-5-18-19(23)4-8-22(18)13-15-6-10-25-11-7-15;3-2(4,5)1(6)7/h2-3,12,15,18-19H,4-11,13H2,1H3;(H,6,7)/t18-,19+;/m0./s1.
What are the key properties of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.47 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).