tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate

C28H27FN2O3 — CID 86596337

IUPACtert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC(=O)c2ccc(F)cc2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H27FN2O3/c1-28(2,3)34-27(33)31-24(18-23(32)19-14-16-22(29)17-15-19)30-25(20-10-6-4-7-11-20)26(31)21-12-8-5-9-13-21/h4-17,25-26H,18H2,1-3H3/t25-,26+/m0/s1
InChIKeyOCGBZLRGUMNYNK-IZZNHLLZSA-N
MW458.53 g/mol
LogP6.53
Rot. Bonds5

About tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate

tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate (PubChem CID 86596337) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
PubChem CID86596337
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Nametert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC(=O)c2ccc(F)cc2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H27FN2O3/c1-28(2,3)34-27(33)31-24(18-23(32)19-14-16-22(29)17-15-19)30-25(20-10-6-4-7-11-20)26(31)21-12-8-5-9-13-21/h4-17,25-26H,18H2,1-3H3/t25-,26+/m0/s1
InChIKeyOCGBZLRGUMNYNK-IZZNHLLZSA-N
XLogP6.53
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate (CID 86596337) is tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate is CC(C)(C)OC(=O)N1C(CC(=O)c2ccc(F)cc2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is OCGBZLRGUMNYNK-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-28(2,3)34-27(33)31-24(18-23(32)19-14-16-22(29)17-15-19)30-25(20-10-6-4-7-11-20)26(31)21-12-8-5-9-13-21/h4-17,25-26H,18H2,1-3H3/t25-,26+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 458.53 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-2-[2-(4-fluorophenyl)-2-oxoethyl]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 86596337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).