ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate

C26H25F3N2O4 — CID 166004511

IUPACethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C26H25F3N2O4/c1-2-33-25(32)17-34-23-14-19(18-6-4-3-5-7-18)8-10-22(23)31-13-12-21(16-31)35-24-11-9-20(15-30-24)26(27,28)29/h3-11,14-15,21H,2,12-13,16-17H2,1H3/t21-/m1/s1
InChIKeyOCSJRCOVABXFDB-OAQYLSRUSA-N
MW486.49 g/mol
LogP5.37
Rot. Bonds8

About ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate

ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate (PubChem CID 166004511) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate
PubChem CID166004511
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Nameethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C26H25F3N2O4/c1-2-33-25(32)17-34-23-14-19(18-6-4-3-5-7-18)8-10-22(23)31-13-12-21(16-31)35-24-11-9-20(15-30-24)26(27,28)29/h3-11,14-15,21H,2,12-13,16-17H2,1H3/t21-/m1/s1
InChIKeyOCSJRCOVABXFDB-OAQYLSRUSA-N
XLogP5.37
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate (CID 166004511) is ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate is CCOC(=O)COc1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate?
The InChIKey is OCSJRCOVABXFDB-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-2-33-25(32)17-34-23-14-19(18-6-4-3-5-7-18)8-10-22(23)31-13-12-21(16-31)35-24-11-9-20(15-30-24)26(27,28)29/h3-11,14-15,21H,2,12-13,16-17H2,1H3/t21-/m1/s1.
What are the key properties of ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate?
ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate has a molecular weight of 486.49 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate is sourced from PubChem (CID 166004511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).