[(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate

C24H19F5O3 — CID 135068390

IUPAC[(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate
SMILESC[C@@H]([C@H](O)c1ccc(C(F)(F)F)cc1)[C@H](OC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H19F5O3/c1-14(21(30)15-2-8-18(9-3-15)24(27,28)29)22(16-4-10-19(25)11-5-16)32-23(31)17-6-12-20(26)13-7-17/h2-14,21-22,30H,1H3/t14-,21-,22-/m0/s1
InChIKeyOCKDTNDQZVLQEF-RWGOJESNSA-N
MW450.40 g/mol
LogP6.25
Rot. Bonds6

About [(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate

[(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate (PubChem CID 135068390) has the molecular formula C24H19F5O3 and a molecular weight of 450.40 g/mol. Its IUPAC name is [(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate
PubChem CID135068390
Molecular FormulaC24H19F5O3
Molecular Weight450.40 g/mol
Exact Mass450.13
IUPAC Name[(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate
SMILESC[C@@H]([C@H](O)c1ccc(C(F)(F)F)cc1)[C@H](OC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H19F5O3/c1-14(21(30)15-2-8-18(9-3-15)24(27,28)29)22(16-4-10-19(25)11-5-16)32-23(31)17-6-12-20(26)13-7-17/h2-14,21-22,30H,1H3/t14-,21-,22-/m0/s1
InChIKeyOCKDTNDQZVLQEF-RWGOJESNSA-N
XLogP6.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.40
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate with MolForge

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Related Compounds

[(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate
CID 12002871
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
CID 102071267
(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one
CID 177451871
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 42978956
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 22261474
4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414690
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate?
The IUPAC name of [(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate (CID 135068390) is [(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate.
What is the SMILES notation for [(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate?
The canonical SMILES for [(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate is C[C@@H]([C@H](O)c1ccc(C(F)(F)F)cc1)[C@H](OC(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate?
The InChIKey is OCKDTNDQZVLQEF-RWGOJESNSA-N. The full InChI is InChI=1S/C24H19F5O3/c1-14(21(30)15-2-8-18(9-3-15)24(27,28)29)22(16-4-10-19(25)11-5-16)32-23(31)17-6-12-20(26)13-7-17/h2-14,21-22,30H,1H3/t14-,21-,22-/m0/s1.
What are the key properties of [(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate?
[(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate has a molecular weight of 450.40 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate is sourced from PubChem (CID 135068390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).