trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate

C26H25F3O7 — CID 132539457

IUPACtrimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC(=O)c2ccccc2)CC(C(=O)OC)(C(=O)OC)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H25F3O7/c1-34-22(31)20-17(13-19(30)15-7-5-4-6-8-15)14-25(23(32)35-2,24(33)36-3)21(20)16-9-11-18(12-10-16)26(27,28)29/h4-12,17,20-21H,13-14H2,1-3H3/t17-,20-,21+/m1/s1
InChIKeyNETLWWISLFYSHI-UIFIKXQLSA-N
MW506.47 g/mol
LogP4.20
Rot. Bonds7

About trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate

trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate (PubChem CID 132539457) has the molecular formula C26H25F3O7 and a molecular weight of 506.47 g/mol. Its IUPAC name is trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate
PubChem CID132539457
Molecular FormulaC26H25F3O7
Molecular Weight506.47 g/mol
Exact Mass506.16
IUPAC Nametrimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC(=O)c2ccccc2)CC(C(=O)OC)(C(=O)OC)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H25F3O7/c1-34-22(31)20-17(13-19(30)15-7-5-4-6-8-15)14-25(23(32)35-2,24(33)36-3)21(20)16-9-11-18(12-10-16)26(27,28)29/h4-12,17,20-21H,13-14H2,1-3H3/t17-,20-,21+/m1/s1
InChIKeyNETLWWISLFYSHI-UIFIKXQLSA-N
XLogP4.20
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate with MolForge

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Related Compounds

Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
2-(3-Oxo-1-phenyl-3-(4-(trifluoromethyl)phenyl)propyl)malonic acid
CID 66760004
{(1r)-3-Oxo-1-Phenyl-3-[4-(Trifluoromethyl)phenyl]propyl}propanedioic Acid
CID 60196221
5-Benzoyl-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylic acid methyl ester
CID 2834789
Bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate
CID 66759479
(S)-2-(3-Oxo-1-phenyl-3-(4-(trifluoromethyl)phenyl)propyl)malonic acid
CID 71457139
Diethyl (3-oxo-1,3-diphenylpropyl)propanedioate
CID 344862
Mls002638633
CID 227392
methyl (1R,3S,5R)-3-benzoyl-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate
CID 137654959
Dimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
CID 162669873
Diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]malonate
CID 118418680
Ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537

Frequently Asked Questions

What is the IUPAC name of trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate?
The IUPAC name of trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate (CID 132539457) is trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate is COC(=O)[C@@H]1[C@H](CC(=O)c2ccccc2)CC(C(=O)OC)(C(=O)OC)[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate?
The InChIKey is NETLWWISLFYSHI-UIFIKXQLSA-N. The full InChI is InChI=1S/C26H25F3O7/c1-34-22(31)20-17(13-19(30)15-7-5-4-6-8-15)14-25(23(32)35-2,24(33)36-3)21(20)16-9-11-18(12-10-16)26(27,28)29/h4-12,17,20-21H,13-14H2,1-3H3/t17-,20-,21+/m1/s1.
What are the key properties of trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate?
trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate has a molecular weight of 506.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 132539457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).