tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate

C27H26F3N3O2 — CID 68568708

IUPACtert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(NCc2cc(F)c(F)c(F)c2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H26F3N3O2/c1-27(2,3)35-26(34)33-24(19-12-8-5-9-13-19)23(18-10-6-4-7-11-18)32-25(33)31-16-17-14-20(28)22(30)21(29)15-17/h4-15,23-24H,16H2,1-3H3,(H,31,32)/t23-,24+/m0/s1
InChIKeyDLHQOECQMVEBBH-BJKOFHAPSA-N
MW481.52 g/mol
LogP6.28
Rot. Bonds4

About tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate

tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 68568708) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate
PubChem CID68568708
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Nametert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(NCc2cc(F)c(F)c(F)c2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H26F3N3O2/c1-27(2,3)35-26(34)33-24(19-12-8-5-9-13-19)23(18-10-6-4-7-11-18)32-25(33)31-16-17-14-20(28)22(30)21(29)15-17/h4-15,23-24H,16H2,1-3H3,(H,31,32)/t23-,24+/m0/s1
InChIKeyDLHQOECQMVEBBH-BJKOFHAPSA-N
XLogP6.28
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate (CID 68568708) is tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate is CC(C)(C)OC(=O)N1C(NCc2cc(F)c(F)c(F)c2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is DLHQOECQMVEBBH-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-27(2,3)35-26(34)33-24(19-12-8-5-9-13-19)23(18-10-6-4-7-11-18)32-25(33)31-16-17-14-20(28)22(30)21(29)15-17/h4-15,23-24H,16H2,1-3H3,(H,31,32)/t23-,24+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate?
tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 6.28, 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)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 68568708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).