tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate

C28H26F3NO2 — CID 24776736

IUPACtert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(C(F)(F)F)cc2)=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C28H26F3NO2/c1-27(2,3)34-26(33)32-24(20-12-8-5-9-13-20)18-23(19-10-6-4-7-11-19)25(32)21-14-16-22(17-15-21)28(29,30)31/h4-17,24H,18H2,1-3H3/t24-/m0/s1
InChIKeyNKVOAJQMJQGSEZ-DEOSSOPVSA-N
MW465.52 g/mol
LogP7.96
Rot. Bonds3

About tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 24776736) has the molecular formula C28H26F3NO2 and a molecular weight of 465.52 g/mol. Its IUPAC name is tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate
PubChem CID24776736
Molecular FormulaC28H26F3NO2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Nametert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(C(F)(F)F)cc2)=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C28H26F3NO2/c1-27(2,3)34-26(33)32-24(20-12-8-5-9-13-20)18-23(19-10-6-4-7-11-19)25(32)21-14-16-22(17-15-21)28(29,30)31/h4-17,24H,18H2,1-3H3/t24-/m0/s1
InChIKeyNKVOAJQMJQGSEZ-DEOSSOPVSA-N
XLogP7.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate (CID 24776736) is tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(c2ccc(C(F)(F)F)cc2)=C(c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is NKVOAJQMJQGSEZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26F3NO2/c1-27(2,3)34-26(33)32-24(20-12-8-5-9-13-20)18-23(19-10-6-4-7-11-19)25(32)21-14-16-22(17-15-21)28(29,30)31/h4-17,24H,18H2,1-3H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 465.52 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 24776736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).