ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate

C16H16F6N2O3 — CID 87239758

IUPACethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H16F6N2O3/c1-2-27-13(25)3-4-23-5-6-24(14(23)26)12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h7-9H,2-6H2,1H3
InChIKeyOWAUFTSLQMWAPQ-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.92
Rot. Bonds5

About ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate

ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate (PubChem CID 87239758) has the molecular formula C16H16F6N2O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
PubChem CID87239758
Molecular FormulaC16H16F6N2O3
Molecular Weight398.30 g/mol
Exact Mass398.11
IUPAC Nameethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H16F6N2O3/c1-2-27-13(25)3-4-23-5-6-24(14(23)26)12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h7-9H,2-6H2,1H3
InChIKeyOWAUFTSLQMWAPQ-UHFFFAOYSA-N
XLogP3.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate (CID 87239758) is ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate?
The InChIKey is OWAUFTSLQMWAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N2O3/c1-2-27-13(25)3-4-23-5-6-24(14(23)26)12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate?
ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate has a molecular weight of 398.30 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate is sourced from PubChem (CID 87239758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).