ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate

C24H19F3N2O3 — CID 68551995

IUPACethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3nc(C(O)c4cccc(C(F)(F)F)c4)cn23)c1
InChIInChI=1S/C24H19F3N2O3/c1-2-32-23(31)17-8-3-6-15(12-17)20-10-5-11-21-28-19(14-29(20)21)22(30)16-7-4-9-18(13-16)24(25,26)27/h3-14,22,30H,2H2,1H3
InChIKeyOBQWOJDFJICKGT-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.28
Rot. Bonds5

About ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate

ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate (PubChem CID 68551995) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate
PubChem CID68551995
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC Nameethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3nc(C(O)c4cccc(C(F)(F)F)c4)cn23)c1
InChIInChI=1S/C24H19F3N2O3/c1-2-32-23(31)17-8-3-6-15(12-17)20-10-5-11-21-28-19(14-29(20)21)22(30)16-7-4-9-18(13-16)24(25,26)27/h3-14,22,30H,2H2,1H3
InChIKeyOBQWOJDFJICKGT-UHFFFAOYSA-N
XLogP5.28
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate?
The IUPAC name of ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate (CID 68551995) is ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3nc(C(O)c4cccc(C(F)(F)F)c4)cn23)c1.
What is the InChIKey of ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate?
The InChIKey is OBQWOJDFJICKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c1-2-32-23(31)17-8-3-6-15(12-17)20-10-5-11-21-28-19(14-29(20)21)22(30)16-7-4-9-18(13-16)24(25,26)27/h3-14,22,30H,2H2,1H3.
What are the key properties of ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate?
ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate has a molecular weight of 440.42 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]benzoate is sourced from PubChem (CID 68551995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).