2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

C23H25F2NO3 — CID 123152496

IUPAC2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCC12CN(CC(=O)c3ccc(O)cc3)CC1CC(O)(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C23H25F2NO3/c1-22-13-23(29,9-16-2-5-18(24)8-20(16)25)10-17(22)11-26(14-22)12-21(28)15-3-6-19(27)7-4-15/h2-8,17,27,29H,9-14H2,1H3
InChIKeyFBLBOYFXLVUTKV-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.56
Rot. Bonds5

About 2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 123152496) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID123152496
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCC12CN(CC(=O)c3ccc(O)cc3)CC1CC(O)(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C23H25F2NO3/c1-22-13-23(29,9-16-2-5-18(24)8-20(16)25)10-17(22)11-26(14-22)12-21(28)15-3-6-19(27)7-4-15/h2-8,17,27,29H,9-14H2,1H3
InChIKeyFBLBOYFXLVUTKV-UHFFFAOYSA-N
XLogP3.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone with MolForge

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Related Compounds

2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 144818909
(3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 163632810
3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol
CID 79946811
1-[(2,4-difluorophenyl)methyl]-3-ethylcyclopentan-1-ol
CID 64513612
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 62197513
1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
CID 124884376
1-(4-fluorophenyl)-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethanone
CID 102744717
(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98262122
2-(2,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11370314
1-[(2,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 107449843
2-(2,4-difluorophenyl)sulfanyl-1-(4-hydroxyphenyl)ethanone
CID 43226491
2-(3,4-dimethylpiperazin-1-yl)-1-(4-hydroxyphenyl)ethanone
CID 63608714

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (CID 123152496) is 2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is CC12CN(CC(=O)c3ccc(O)cc3)CC1CC(O)(Cc1ccc(F)cc1F)C2.
What is the InChIKey of 2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is FBLBOYFXLVUTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-22-13-23(29,9-16-2-5-18(24)8-20(16)25)10-17(22)11-26(14-22)12-21(28)15-3-6-19(27)7-4-15/h2-8,17,27,29H,9-14H2,1H3.
What are the key properties of 2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 401.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 123152496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).