methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate

C19H23F3N2O5 — CID 10432041

IUPACmethyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@H](C)N(C(=O)[C@@](C)(O)C(F)(F)F)C[C@H]2C)cc1
InChIInChI=1S/C19H23F3N2O5/c1-11-10-24(17(27)18(3,28)19(20,21)22)12(2)9-23(11)15(25)13-5-7-14(8-6-13)16(26)29-4/h5-8,11-12,28H,9-10H2,1-4H3/t11-,12+,18-/m1/s1
InChIKeyPYKLJRYDQFJXIL-FTLABTOESA-N
MW416.40 g/mol
LogP1.85
Rot. Bonds3

About methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate

methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate (PubChem CID 10432041) has the molecular formula C19H23F3N2O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate
PubChem CID10432041
Molecular FormulaC19H23F3N2O5
Molecular Weight416.40 g/mol
Exact Mass416.16
IUPAC Namemethyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@H](C)N(C(=O)[C@@](C)(O)C(F)(F)F)C[C@H]2C)cc1
InChIInChI=1S/C19H23F3N2O5/c1-11-10-24(17(27)18(3,28)19(20,21)22)12(2)9-23(11)15(25)13-5-7-14(8-6-13)16(26)29-4/h5-8,11-12,28H,9-10H2,1-4H3/t11-,12+,18-/m1/s1
InChIKeyPYKLJRYDQFJXIL-FTLABTOESA-N
XLogP1.85
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate (CID 10432041) is methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2C[C@H](C)N(C(=O)[C@@](C)(O)C(F)(F)F)C[C@H]2C)cc1.
What is the InChIKey of methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate?
The InChIKey is PYKLJRYDQFJXIL-FTLABTOESA-N. The full InChI is InChI=1S/C19H23F3N2O5/c1-11-10-24(17(27)18(3,28)19(20,21)22)12(2)9-23(11)15(25)13-5-7-14(8-6-13)16(26)29-4/h5-8,11-12,28H,9-10H2,1-4H3/t11-,12+,18-/m1/s1.
What are the key properties of methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate?
methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate has a molecular weight of 416.40 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 10432041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).