methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate

C23H22F3N3O3 — CID 72724246

IUPACmethyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ncn(Cc2ccccc2)c1-c1ccc(C(F)(F)F)cc1)NC(C)=O
InChIInChI=1S/C23H22F3N3O3/c1-15(30)28-20(22(31)32-2)12-19-21(17-8-10-18(11-9-17)23(24,25)26)29(14-27-19)13-16-6-4-3-5-7-16/h3-11,14,20H,12-13H2,1-2H3,(H,28,30)/t20-/m0/s1
InChIKeyLODVVPSNIFBADQ-FQEVSTJZSA-N
MW445.44 g/mol
LogP3.84
Rot. Bonds7

About methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate

methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate (PubChem CID 72724246) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate
PubChem CID72724246
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Namemethyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ncn(Cc2ccccc2)c1-c1ccc(C(F)(F)F)cc1)NC(C)=O
InChIInChI=1S/C23H22F3N3O3/c1-15(30)28-20(22(31)32-2)12-19-21(17-8-10-18(11-9-17)23(24,25)26)29(14-27-19)13-16-6-4-3-5-7-16/h3-11,14,20H,12-13H2,1-2H3,(H,28,30)/t20-/m0/s1
InChIKeyLODVVPSNIFBADQ-FQEVSTJZSA-N
XLogP3.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate (CID 72724246) is methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate is COC(=O)[C@H](Cc1ncn(Cc2ccccc2)c1-c1ccc(C(F)(F)F)cc1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate?
The InChIKey is LODVVPSNIFBADQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-15(30)28-20(22(31)32-2)12-19-21(17-8-10-18(11-9-17)23(24,25)26)29(14-27-19)13-16-6-4-3-5-7-16/h3-11,14,20H,12-13H2,1-2H3,(H,28,30)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate?
methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate has a molecular weight of 445.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate is sourced from PubChem (CID 72724246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).