ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate

C27H20F3N3O3 — CID 15980812

IUPACethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1C(O)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C27H20F3N3O3/c1-2-36-25(34)21-16-31-22-11-7-6-10-20(22)24(21)26(35,27(28,29)30)18-12-13-23-17(14-18)15-32-33(23)19-8-4-3-5-9-19/h3-16,35H,2H2,1H3
InChIKeySNDQCJXZQZWDPH-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.55
Rot. Bonds5

About ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate

ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate (PubChem CID 15980812) has the molecular formula C27H20F3N3O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate
PubChem CID15980812
Molecular FormulaC27H20F3N3O3
Molecular Weight491.47 g/mol
Exact Mass491.15
IUPAC Nameethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1C(O)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C27H20F3N3O3/c1-2-36-25(34)21-16-31-22-11-7-6-10-20(22)24(21)26(35,27(28,29)30)18-12-13-23-17(14-18)15-32-33(23)19-8-4-3-5-9-19/h3-16,35H,2H2,1H3
InChIKeySNDQCJXZQZWDPH-UHFFFAOYSA-N
XLogP5.55
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
CID 15980364
2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol
CID 15980495
2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol
CID 15979157
2,2,2-trifluoro-1-(1H-indol-3-yl)-1-[1-(4-methylphenyl)indazol-5-yl]ethanol
CID 141157758
3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid
CID 141157756
1-(2,5-dimethoxyphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
CID 15980497
ethane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol
CID 143372133
ethyl 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]quinoline-3-carboxylate
CID 49429094
ethyl 5-amino-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 732237
ethyl 1-phenyl-4-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate
CID 15103621
ethane;ethyl 4-aminoquinoline-3-carboxylate
CID 143157176
ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate
CID 163605841

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate (CID 15980812) is ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccccc2c1C(O)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate?
The InChIKey is SNDQCJXZQZWDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O3/c1-2-36-25(34)21-16-31-22-11-7-6-10-20(22)24(21)26(35,27(28,29)30)18-12-13-23-17(14-18)15-32-33(23)19-8-4-3-5-9-19/h3-16,35H,2H2,1H3.
What are the key properties of ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate?
ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate has a molecular weight of 491.47 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate is sourced from PubChem (CID 15980812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).