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

C24H20F6N2O2 — CID 40778417

IUPACethyl (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)[C@@H](c1ccccc1)[C@H](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/t20-,21+/m0/s1
InChIKeyHPFTYDULMIGYHR-LEWJYISDSA-N
MW482.42 g/mol
LogP6.62
Rot. Bonds7

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

ethyl (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate (PubChem CID 40778417) has the molecular formula C24H20F6N2O2 and a molecular weight of 482.42 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate
PubChem CID40778417
Molecular FormulaC24H20F6N2O2
Molecular Weight482.42 g/mol
Exact Mass482.14
IUPAC Nameethyl (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)[C@@H](c1ccccc1)[C@H](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/t20-,21+/m0/s1
InChIKeyHPFTYDULMIGYHR-LEWJYISDSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate?
The IUPAC name of ethyl (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate (CID 40778417) is ethyl (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate.
What is the SMILES notation for ethyl (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate?
The canonical SMILES for ethyl (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate is CCOC(=O)[C@@H](c1ccccc1)[C@H](Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1.
What is the InChIKey of ethyl (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate?
The InChIKey is HPFTYDULMIGYHR-LEWJYISDSA-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/t20-,21+/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate?
ethyl (2S,3S)-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 (2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-2-phenyl-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 40778417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).