2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one

C20H15F6NO3 — CID 58061558

IUPAC2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(Oc2ncc(C(F)(F)F)cc2C(F)(F)F)cc1C1=C(O)CCC1=O
InChIInChI=1S/C20H15F6NO3/c1-2-10-3-4-12(8-13(10)17-15(28)5-6-16(17)29)30-18-14(20(24,25)26)7-11(9-27-18)19(21,22)23/h3-4,7-9,28H,2,5-6H2,1H3
InChIKeyXWROFDBRBUXYHB-UHFFFAOYSA-N
MW431.33 g/mol
LogP6.11
Rot. Bonds4

About 2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one

2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 58061558) has the molecular formula C20H15F6NO3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID58061558
Molecular FormulaC20H15F6NO3
Molecular Weight431.33 g/mol
Exact Mass431.10
IUPAC Name2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(Oc2ncc(C(F)(F)F)cc2C(F)(F)F)cc1C1=C(O)CCC1=O
InChIInChI=1S/C20H15F6NO3/c1-2-10-3-4-12(8-13(10)17-15(28)5-6-16(17)29)30-18-14(20(24,25)26)7-11(9-27-18)19(21,22)23/h3-4,7-9,28H,2,5-6H2,1H3
InChIKeyXWROFDBRBUXYHB-UHFFFAOYSA-N
XLogP6.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (CID 58061558) is 2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is CCc1ccc(Oc2ncc(C(F)(F)F)cc2C(F)(F)F)cc1C1=C(O)CCC1=O.
What is the InChIKey of 2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is XWROFDBRBUXYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6NO3/c1-2-10-3-4-12(8-13(10)17-15(28)5-6-16(17)29)30-18-14(20(24,25)26)7-11(9-27-18)19(21,22)23/h3-4,7-9,28H,2,5-6H2,1H3.
What are the key properties of 2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 431.33 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 58061558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).