cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one

C27H22F4O3 — CID 134961567

IUPACcis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one
SMILESO=C(c1ccccc1)c1ccc(C(F)(F)F)cc1C[C@]1(O)CCC(=O)[C@@]1(F)Cc1ccccc1
InChIInChI=1S/C27H22F4O3/c28-26(16-18-7-3-1-4-8-18)23(32)13-14-25(26,34)17-20-15-21(27(29,30)31)11-12-22(20)24(33)19-9-5-2-6-10-19/h1-12,15,34H,13-14,16-17H2/t25-,26+/m1/s1
InChIKeyADRUKZJCEWNSCU-FTJBHMTQSA-N
MW470.46 g/mol
LogP5.52
Rot. Bonds6

About cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one

cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one (PubChem CID 134961567) has the molecular formula C27H22F4O3 and a molecular weight of 470.46 g/mol. Its IUPAC name is cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one
PubChem CID134961567
Molecular FormulaC27H22F4O3
Molecular Weight470.46 g/mol
Exact Mass470.15
IUPAC Namecis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one
SMILESO=C(c1ccccc1)c1ccc(C(F)(F)F)cc1C[C@]1(O)CCC(=O)[C@@]1(F)Cc1ccccc1
InChIInChI=1S/C27H22F4O3/c28-26(16-18-7-3-1-4-8-18)23(32)13-14-25(26,34)17-20-15-21(27(29,30)31)11-12-22(20)24(33)19-9-5-2-6-10-19/h1-12,15,34H,13-14,16-17H2/t25-,26+/m1/s1
InChIKeyADRUKZJCEWNSCU-FTJBHMTQSA-N
XLogP5.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one with MolForge

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Related Compounds

[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]-phenylmethanone
CID 59492749
2,2,4,4,4-Pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one
CID 71505979
3-hydroxy-2',3,6-trimethyl-5'-(trifluoromethyl)spiro[4H-naphthalene-2,1'-indene]-1-one
CID 134940106
trans-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-fluoro-3-hydroxy-2-phenylcyclopentan-1-one
CID 134961564
cis-(2R,3R)-3-[(2-benzoyl-5-methylphenyl)methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one
CID 134962297
cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-fluoro-3-hydroxy-2-methylcyclopentan-1-one
CID 134962595
1-Anthracen-9-yl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one
CID 293586
10-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-10H-anthracen-9-one
CID 424827
4,4,4-Trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
CID 58200173
1-(4-Acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone
CID 58543749
1-[9-Hydroxy-1,3,4-trimethyl-9-(trifluoromethyl)fluoren-2-yl]ethanone
CID 71164727
1-[9-Hydroxy-1,2,3-trimethyl-9-(trifluoromethyl)fluoren-4-yl]ethanone
CID 89848216

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one?
The IUPAC name of cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one (CID 134961567) is cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one.
What is the SMILES notation for cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one?
The canonical SMILES for cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one is O=C(c1ccccc1)c1ccc(C(F)(F)F)cc1C[C@]1(O)CCC(=O)[C@@]1(F)Cc1ccccc1.
What is the InChIKey of cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one?
The InChIKey is ADRUKZJCEWNSCU-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H22F4O3/c28-26(16-18-7-3-1-4-8-18)23(32)13-14-25(26,34)17-20-15-21(27(29,30)31)11-12-22(20)24(33)19-9-5-2-6-10-19/h1-12,15,34H,13-14,16-17H2/t25-,26+/m1/s1.
What are the key properties of cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one?
cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one has a molecular weight of 470.46 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-3-[[2-benzoyl-5-(trifluoromethyl)phenyl]methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one is sourced from PubChem (CID 134961567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).