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

C27H27F2N3O2 — CID 68569310

IUPACtert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(NCc2cc(F)cc(F)c2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H27F2N3O2/c1-27(2,3)34-26(33)32-24(20-12-8-5-9-13-20)23(19-10-6-4-7-11-19)31-25(32)30-17-18-14-21(28)16-22(29)15-18/h4-16,23-24H,17H2,1-3H3,(H,30,31)/t23-,24+/m0/s1
InChIKeyVDINBTNJACIUAE-BJKOFHAPSA-N
MW463.53 g/mol
LogP6.14
Rot. Bonds4

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

tert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate (PubChem CID 68569310) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
PubChem CID68569310
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nametert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(NCc2cc(F)cc(F)c2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H27F2N3O2/c1-27(2,3)34-26(33)32-24(20-12-8-5-9-13-20)23(19-10-6-4-7-11-19)31-25(32)30-17-18-14-21(28)16-22(29)15-18/h4-16,23-24H,17H2,1-3H3,(H,30,31)/t23-,24+/m0/s1
InChIKeyVDINBTNJACIUAE-BJKOFHAPSA-N
XLogP6.14
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.14
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-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate (CID 68569310) is tert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate is CC(C)(C)OC(=O)N1C(NCc2cc(F)cc(F)c2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is VDINBTNJACIUAE-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c1-27(2,3)34-26(33)32-24(20-12-8-5-9-13-20)23(19-10-6-4-7-11-19)31-25(32)30-17-18-14-21(28)16-22(29)15-18/h4-16,23-24H,17H2,1-3H3,(H,30,31)/t23-,24+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
tert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 6.14, 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-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 68569310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).