methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate

C16H17F3N2O4 — CID 162539161

IUPACmethyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=CN([C@@H](Cc2ccccc2)C(=O)OC)[C@@H]1C(F)(F)F
InChIInChI=1S/C16H17F3N2O4/c1-24-14(22)11(8-10-6-4-3-5-7-10)21-9-20-12(15(23)25-2)13(21)16(17,18)19/h3-7,9,11-13H,8H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyHRQDDQZOMDORKQ-AVGNSLFASA-N
MW358.32 g/mol
LogP1.59
Rot. Bonds5

About methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate

methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate (PubChem CID 162539161) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate
PubChem CID162539161
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Namemethyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=CN([C@@H](Cc2ccccc2)C(=O)OC)[C@@H]1C(F)(F)F
InChIInChI=1S/C16H17F3N2O4/c1-24-14(22)11(8-10-6-4-3-5-7-10)21-9-20-12(15(23)25-2)13(21)16(17,18)19/h3-7,9,11-13H,8H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyHRQDDQZOMDORKQ-AVGNSLFASA-N
XLogP1.59
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate (CID 162539161) is methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate is COC(=O)[C@H]1N=CN([C@@H](Cc2ccccc2)C(=O)OC)[C@@H]1C(F)(F)F.
What is the InChIKey of methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate?
The InChIKey is HRQDDQZOMDORKQ-AVGNSLFASA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-24-14(22)11(8-10-6-4-3-5-7-10)21-9-20-12(15(23)25-2)13(21)16(17,18)19/h3-7,9,11-13H,8H2,1-2H3/t11-,12-,13-/m0/s1.
What are the key properties of methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate?
methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate has a molecular weight of 358.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)-4,5-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 162539161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).