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

C27H26FN3O3 — CID 68569865

IUPACtert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(NC(=O)c2ccc(F)cc2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H26FN3O3/c1-27(2,3)34-26(33)31-23(19-12-8-5-9-13-19)22(18-10-6-4-7-11-18)29-25(31)30-24(32)20-14-16-21(28)17-15-20/h4-17,22-23H,1-3H3,(H,29,30,32)/t22-,23+/m0/s1
InChIKeyCBZDOCZWAFZNFC-XZOQPEGZSA-N
MW459.52 g/mol
LogP5.64
Rot. Bonds3

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

tert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate (PubChem CID 68569865) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is tert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
PubChem CID68569865
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Nametert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(NC(=O)c2ccc(F)cc2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H26FN3O3/c1-27(2,3)34-26(33)31-23(19-12-8-5-9-13-19)22(18-10-6-4-7-11-18)29-25(31)30-24(32)20-14-16-21(28)17-15-20/h4-17,22-23H,1-3H3,(H,29,30,32)/t22-,23+/m0/s1
InChIKeyCBZDOCZWAFZNFC-XZOQPEGZSA-N
XLogP5.64
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.64
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-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate (CID 68569865) is tert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate is CC(C)(C)OC(=O)N1C(NC(=O)c2ccc(F)cc2)=N[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is CBZDOCZWAFZNFC-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-27(2,3)34-26(33)31-23(19-12-8-5-9-13-19)22(18-10-6-4-7-11-18)29-25(31)30-24(32)20-14-16-21(28)17-15-20/h4-17,22-23H,1-3H3,(H,29,30,32)/t22-,23+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate?
tert-butyl (4S,5R)-2-[(4-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 5.64, 3 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-fluorobenzoyl)amino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 68569865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).