ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate

C24H20F6N2O2 — CID 2803847

IUPACethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)C(c1ccccc1)C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1
InChIInChI=1S/C24H20F6N2O2/c1-2-34-22(33)20(15-8-4-3-5-9-15)21(19-10-6-7-11-31-19)32-18-13-16(23(25,26)27)12-17(14-18)24(28,29)30/h3-14,20-21,32H,2H2,1H3
InChIKeyHPFTYDULMIGYHR-UHFFFAOYSA-N
MW482.42 g/mol
LogP6.62
Rot. Bonds7

About ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate

ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate (PubChem CID 2803847) has the molecular formula C24H20F6N2O2 and a molecular weight of 482.42 g/mol. Its IUPAC name is ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate
PubChem CID2803847
Molecular FormulaC24H20F6N2O2
Molecular Weight482.42 g/mol
Exact Mass482.14
IUPAC Nameethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)C(c1ccccc1)C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1
InChIInChI=1S/C24H20F6N2O2/c1-2-34-22(33)20(15-8-4-3-5-9-15)21(19-10-6-7-11-31-19)32-18-13-16(23(25,26)27)12-17(14-18)24(28,29)30/h3-14,20-21,32H,2H2,1H3
InChIKeyHPFTYDULMIGYHR-UHFFFAOYSA-N
XLogP6.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-phenyl-2-pyridin-2-ylacetate
CID 10752615
ethyl 2-[[phenyl(pyridin-2-yl)methyl]amino]acetate
CID 60681847
ethyl 3-(methoxycarbonylamino)-2,3-diphenylpropanoate
CID 102337853
ethyl N-[4-[[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate
CID 60542528
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
ethyl 2-amino-3-pyridin-2-yl-2-(trifluoromethyl)butanoate
CID 122372494
ethyl N-(dipyridin-2-ylmethyl)carbamate
CID 162768521
ethyl (2S,3R)-2-amino-3-hydroxy-3-pyridin-2-ylpropanoate
CID 124510790
ethyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]acetate
CID 81401759
ethyl 2-formamido-3-hydroxy-3-pyridin-2-ylpropanoate
CID 66207149
ethyl (2R)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetate
CID 178178540

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate?
The IUPAC name of ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate (CID 2803847) is ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate.
What is the SMILES notation for ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate?
The canonical SMILES for ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate is CCOC(=O)C(c1ccccc1)C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1.
What is the InChIKey of ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate?
The InChIKey is HPFTYDULMIGYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O2/c1-2-34-22(33)20(15-8-4-3-5-9-15)21(19-10-6-7-11-31-19)32-18-13-16(23(25,26)27)12-17(14-18)24(28,29)30/h3-14,20-21,32H,2H2,1H3.
What are the key properties of ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate?
ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate has a molecular weight of 482.42 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 2803847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).