ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate

C16H19F3N2O4 — CID 91625429

IUPACethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C16H19F3N2O4/c1-2-24-15(23)4-3-14(22)21-8-6-12(10-21)25-13-9-11(5-7-20-13)16(17,18)19/h5,7,9,12H,2-4,6,8,10H2,1H3
InChIKeyDSZLLZWTXNMZII-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.42
Rot. Bonds6

About ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate

ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate (PubChem CID 91625429) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate
PubChem CID91625429
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Nameethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C16H19F3N2O4/c1-2-24-15(23)4-3-14(22)21-8-6-12(10-21)25-13-9-11(5-7-20-13)16(17,18)19/h5,7,9,12H,2-4,6,8,10H2,1H3
InChIKeyDSZLLZWTXNMZII-UHFFFAOYSA-N
XLogP2.42
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 117054478
3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
CID 91815788
ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate
CID 122251292
(3R)-N-tert-butyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxamide
CID 100738596
1-(4-methylphenyl)-3-[2-oxo-2-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethyl]imidazolidin-2-one
CID 100738571
pyrimidin-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738519
2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 100737650
(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625430
oxan-4-yl-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91815793
(3-bromophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625432
1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]imidazolidin-2-one
CID 100738977
furan-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100737713

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate (CID 91625429) is ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate is CCOC(=O)CCC(=O)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate?
The InChIKey is DSZLLZWTXNMZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-2-24-15(23)4-3-14(22)21-8-6-12(10-21)25-13-9-11(5-7-20-13)16(17,18)19/h5,7,9,12H,2-4,6,8,10H2,1H3.
What are the key properties of ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate?
ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate has a molecular weight of 360.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 91625429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).