methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate

C26H20F3NO3 — CID 71527702

IUPACmethyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C=C(C(=O)c2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C26H20F3NO3/c1-33-24(32)25(19-10-6-3-7-11-19)16-21(23(31)18-8-4-2-5-9-18)22(30-25)17-12-14-20(15-13-17)26(27,28)29/h2-16,22,30H,1H3/t22-,25+/m0/s1
InChIKeyJYBPSIZGPDTEOA-WIOPSUGQSA-N
MW451.44 g/mol
LogP5.23
Rot. Bonds5

About methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate

methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate (PubChem CID 71527702) has the molecular formula C26H20F3NO3 and a molecular weight of 451.44 g/mol. Its IUPAC name is methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate
PubChem CID71527702
Molecular FormulaC26H20F3NO3
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Namemethyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C=C(C(=O)c2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C26H20F3NO3/c1-33-24(32)25(19-10-6-3-7-11-19)16-21(23(31)18-8-4-2-5-9-18)22(30-25)17-12-14-20(15-13-17)26(27,28)29/h2-16,22,30H,1H3/t22-,25+/m0/s1
InChIKeyJYBPSIZGPDTEOA-WIOPSUGQSA-N
XLogP5.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate?
The IUPAC name of methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate (CID 71527702) is methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate.
What is the SMILES notation for methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate?
The canonical SMILES for methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate is COC(=O)[C@]1(c2ccccc2)C=C(C(=O)c2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate?
The InChIKey is JYBPSIZGPDTEOA-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H20F3NO3/c1-33-24(32)25(19-10-6-3-7-11-19)16-21(23(31)18-8-4-2-5-9-18)22(30-25)17-12-14-20(15-13-17)26(27,28)29/h2-16,22,30H,1H3/t22-,25+/m0/s1.
What are the key properties of methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate?
methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate has a molecular weight of 451.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate is sourced from PubChem (CID 71527702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).