(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one

C21H20F6O3 — CID 177451871

IUPAC(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one
SMILESC[C@H](C(=O)[C@@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F6O3/c1-11(18(29)13-3-7-15(8-4-13)20(22,23)24)17(28)12(2)19(30)14-5-9-16(10-6-14)21(25,26)27/h3-12,18-19,29-30H,1-2H3/t11-,12-,18-,19-/m1/s1
InChIKeyJEQACNHTKFFNPU-DPUOIFSFSA-N
MW434.38 g/mol
LogP5.33
Rot. Bonds6

About (1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one

(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one (PubChem CID 177451871) has the molecular formula C21H20F6O3 and a molecular weight of 434.38 g/mol. Its IUPAC name is (1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one
PubChem CID177451871
Molecular FormulaC21H20F6O3
Molecular Weight434.38 g/mol
Exact Mass434.13
IUPAC Name(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one
SMILESC[C@H](C(=O)[C@@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F6O3/c1-11(18(29)13-3-7-15(8-4-13)20(22,23)24)17(28)12(2)19(30)14-5-9-16(10-6-14)21(25,26)27/h3-12,18-19,29-30H,1-2H3/t11-,12-,18-,19-/m1/s1
InChIKeyJEQACNHTKFFNPU-DPUOIFSFSA-N
XLogP5.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one with MolForge

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Related Compounds

S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate
CID 10265545
(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
CID 102071267
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethanol
CID 79016422
N-[(1R,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 135065542
1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene
CID 154659580
(1S,2R)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 129373286
2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 57421218
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
2-amino-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 43566144
(1R,2S)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171160389
1-[(2R)-3-methylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 70880900

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one?
The IUPAC name of (1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one (CID 177451871) is (1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one.
What is the SMILES notation for (1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one?
The canonical SMILES for (1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one is C[C@H](C(=O)[C@@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one?
The InChIKey is JEQACNHTKFFNPU-DPUOIFSFSA-N. The full InChI is InChI=1S/C21H20F6O3/c1-11(18(29)13-3-7-15(8-4-13)20(22,23)24)17(28)12(2)19(30)14-5-9-16(10-6-14)21(25,26)27/h3-12,18-19,29-30H,1-2H3/t11-,12-,18-,19-/m1/s1.
What are the key properties of (1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one?
(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one has a molecular weight of 434.38 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one is sourced from PubChem (CID 177451871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).