methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate

C24H26F3NO5 — CID 59607628

IUPACmethyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)NC(=O)CCC(=O)OC
InChIInChI=1S/C24H26F3NO5/c1-3-33-23(31)15-20(28-21(29)11-12-22(30)32-2)13-16-7-9-17(10-8-16)18-5-4-6-19(14-18)24(25,26)27/h4-10,14,20H,3,11-13,15H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyUDBFGQXCVDJEKQ-HXUWFJFHSA-N
MW465.47 g/mol
LogP4.31
Rot. Bonds10

About methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate (PubChem CID 59607628) has the molecular formula C24H26F3NO5 and a molecular weight of 465.47 g/mol. Its IUPAC name is methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate
PubChem CID59607628
Molecular FormulaC24H26F3NO5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Namemethyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)NC(=O)CCC(=O)OC
InChIInChI=1S/C24H26F3NO5/c1-3-33-23(31)15-20(28-21(29)11-12-22(30)32-2)13-16-7-9-17(10-8-16)18-5-4-6-19(14-18)24(25,26)27/h4-10,14,20H,3,11-13,15H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyUDBFGQXCVDJEKQ-HXUWFJFHSA-N
XLogP4.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate (CID 59607628) is methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate is CCOC(=O)C[C@@H](Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)NC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate?
The InChIKey is UDBFGQXCVDJEKQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26F3NO5/c1-3-33-23(31)15-20(28-21(29)11-12-22(30)32-2)13-16-7-9-17(10-8-16)18-5-4-6-19(14-18)24(25,26)27/h4-10,14,20H,3,11-13,15H2,1-2H3,(H,28,29)/t20-/m1/s1.
What are the key properties of methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate?
methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate has a molecular weight of 465.47 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-4-ethoxy-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 59607628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).