methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate

C24H26F6O3 — CID 58238843

IUPACmethyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate
SMILESCOC(=O)[C@@H](C)C[C@@](C)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C24H26F6O3/c1-15(21(31)32-4)13-22(3,18-8-6-5-7-9-18)14-33-16(2)17-10-19(23(25,26)27)12-20(11-17)24(28,29)30/h5-12,15-16H,13-14H2,1-4H3/t15-,16+,22-/m0/s1
InChIKeyMHYSVIZUELYFQL-DMPWYTOCSA-N
MW476.46 g/mol
LogP6.96
Rot. Bonds8

About methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate

methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate (PubChem CID 58238843) has the molecular formula C24H26F6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate
PubChem CID58238843
Molecular FormulaC24H26F6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Namemethyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate
SMILESCOC(=O)[C@@H](C)C[C@@](C)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C24H26F6O3/c1-15(21(31)32-4)13-22(3,18-8-6-5-7-9-18)14-33-16(2)17-10-19(23(25,26)27)12-20(11-17)24(28,29)30/h5-12,15-16H,13-14H2,1-4H3/t15-,16+,22-/m0/s1
InChIKeyMHYSVIZUELYFQL-DMPWYTOCSA-N
XLogP6.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate?
The IUPAC name of methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate (CID 58238843) is methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate.
What is the SMILES notation for methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate?
The canonical SMILES for methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate is COC(=O)[C@@H](C)C[C@@](C)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate?
The InChIKey is MHYSVIZUELYFQL-DMPWYTOCSA-N. The full InChI is InChI=1S/C24H26F6O3/c1-15(21(31)32-4)13-22(3,18-8-6-5-7-9-18)14-33-16(2)17-10-19(23(25,26)27)12-20(11-17)24(28,29)30/h5-12,15-16H,13-14H2,1-4H3/t15-,16+,22-/m0/s1.
What are the key properties of methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate?
methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate has a molecular weight of 476.46 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate is sourced from PubChem (CID 58238843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).