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

C27H28FN3O2 — CID 68568680

IUPACtert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(NCc2ccc(F)cc2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H28FN3O2/c1-27(2,3)33-26(32)31-24(21-12-8-5-9-13-21)23(20-10-6-4-7-11-20)30-25(31)29-18-19-14-16-22(28)17-15-19/h4-17,23-24H,18H2,1-3H3,(H,29,30)/t23-,24+/m0/s1
InChIKeyJUAKLUVKOIUVJQ-BJKOFHAPSA-N
MW445.54 g/mol
LogP6.00
Rot. Bonds4

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

tert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate (PubChem CID 68568680) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is tert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
PubChem CID68568680
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Nametert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(NCc2ccc(F)cc2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H28FN3O2/c1-27(2,3)33-26(32)31-24(21-12-8-5-9-13-21)23(20-10-6-4-7-11-20)30-25(31)29-18-19-14-16-22(28)17-15-19/h4-17,23-24H,18H2,1-3H3,(H,29,30)/t23-,24+/m0/s1
InChIKeyJUAKLUVKOIUVJQ-BJKOFHAPSA-N
XLogP6.00
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate (CID 68568680) is tert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate is CC(C)(C)OC(=O)N1C(NCc2ccc(F)cc2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is JUAKLUVKOIUVJQ-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-27(2,3)33-26(32)31-24(21-12-8-5-9-13-21)23(20-10-6-4-7-11-20)30-25(31)29-18-19-14-16-22(28)17-15-19/h4-17,23-24H,18H2,1-3H3,(H,29,30)/t23-,24+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
tert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 68568680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).