(2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate

C26H30F3NO4 — CID 87441405

IUPAC(2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate
SMILESCC(C)C1CCCN1Cc1ccc(COc2ccc(CCC(=O)OC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H30F3NO4/c1-18(2)23-4-3-15-30(23)16-20-5-7-21(8-6-20)17-33-22-12-9-19(10-13-22)11-14-24(31)34-25(32)26(27,28)29/h5-10,12-13,18,23H,3-4,11,14-17H2,1-2H3
InChIKeyODGYQPQXNXLKPT-UHFFFAOYSA-N
MW477.52 g/mol
LogP5.45
Rot. Bonds9

About (2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate

(2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate (PubChem CID 87441405) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate
PubChem CID87441405
Molecular FormulaC26H30F3NO4
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name(2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate
SMILESCC(C)C1CCCN1Cc1ccc(COc2ccc(CCC(=O)OC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H30F3NO4/c1-18(2)23-4-3-15-30(23)16-20-5-7-21(8-6-20)17-33-22-12-9-19(10-13-22)11-14-24(31)34-25(32)26(27,28)29/h5-10,12-13,18,23H,3-4,11,14-17H2,1-2H3
InChIKeyODGYQPQXNXLKPT-UHFFFAOYSA-N
XLogP5.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate
CID 87180036
3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159958
3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 70828954
(2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate
CID 87180154
4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid
CID 119180819
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 158995990
1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-yl]ethanamine
CID 63254456
1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908608
(1R)-1-[(2S)-1-[(4-aminophenyl)methyl]pyrrolidin-2-yl]ethanol
CID 129390025
1-[1-[(4-aminophenyl)methyl]pyrrolidin-2-yl]ethanol
CID 59300179
(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate
CID 87243620
(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoate
CID 87179774

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate (CID 87441405) is (2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate is CC(C)C1CCCN1Cc1ccc(COc2ccc(CCC(=O)OC(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate?
The InChIKey is ODGYQPQXNXLKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO4/c1-18(2)23-4-3-15-30(23)16-20-5-7-21(8-6-20)17-33-22-12-9-19(10-13-22)11-14-24(31)34-25(32)26(27,28)29/h5-10,12-13,18,23H,3-4,11,14-17H2,1-2H3.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate?
(2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate has a molecular weight of 477.52 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 87441405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).