[(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol

C22H27FN2O — CID 50952836

IUPAC[(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol
SMILESCC[C@@]1(CO)N[C@H](c2ccc(C)c(F)c2)[C@@H]2CN(c3ccccc3)C[C@@H]21
InChIInChI=1S/C22H27FN2O/c1-3-22(14-26)19-13-25(17-7-5-4-6-8-17)12-18(19)21(24-22)16-10-9-15(2)20(23)11-16/h4-11,18-19,21,24,26H,3,12-14H2,1-2H3/t18-,19+,21-,22+/m1/s1
InChIKeyVHRDAKQAEFSAIP-KIZRIRGWSA-N
MW354.47 g/mol
LogP3.67
Rot. Bonds4

About [(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol

[(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol (PubChem CID 50952836) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is [(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol
PubChem CID50952836
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name[(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol
SMILESCC[C@@]1(CO)N[C@H](c2ccc(C)c(F)c2)[C@@H]2CN(c3ccccc3)C[C@@H]21
InChIInChI=1S/C22H27FN2O/c1-3-22(14-26)19-13-25(17-7-5-4-6-8-17)12-18(19)21(24-22)16-10-9-15(2)20(23)11-16/h4-11,18-19,21,24,26H,3,12-14H2,1-2H3/t18-,19+,21-,22+/m1/s1
InChIKeyVHRDAKQAEFSAIP-KIZRIRGWSA-N
XLogP3.67
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
The IUPAC name of [(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol (CID 50952836) is [(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol.
What is the SMILES notation for [(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
The canonical SMILES for [(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol is CC[C@@]1(CO)N[C@H](c2ccc(C)c(F)c2)[C@@H]2CN(c3ccccc3)C[C@@H]21.
What is the InChIKey of [(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
The InChIKey is VHRDAKQAEFSAIP-KIZRIRGWSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-3-22(14-26)19-13-25(17-7-5-4-6-8-17)12-18(19)21(24-22)16-10-9-15(2)20(23)11-16/h4-11,18-19,21,24,26H,3,12-14H2,1-2H3/t18-,19+,21-,22+/m1/s1.
What are the key properties of [(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
[(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol has a molecular weight of 354.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aR,6aS)-3-ethyl-1-(3-fluoro-4-methylphenyl)-5-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol is sourced from PubChem (CID 50952836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).