(5S)-5-(3-Triphenylmethyl-1H-imidazol-5-ylmethyl)-1-benzoyl-2-tert-butyl-5-fluoromethyl-3-methyl-4-imidazolidinone - CAS 145695-73-4

Catalog:	BB057077
Product Name:	(5S)-5-(3-Triphenylmethyl-1H-imidazol-5-ylmethyl)-1-benzoyl-2-tert-butyl-5-fluoromethyl-3-methyl-4-imidazolidinone
CAS:	145695-73-4
Synonyms:	(5S)-5-(3-Trityl-1H-imidazol-5-ylmethyl)-1-benzoyl-2-tert-butyl-5-fluoromethyl-3-methyl-4-imidazolidinone

Technical Data

IUPAC Name:	(2R,5S)-1-benzoyl-2-tert-butyl-5-(fluoromethyl)-3-methyl-5-[(1-tritylimidazol-4-yl)methyl]imidazolidin-4-one
Description:	Intermediate in the preparation of a histidine carboxylase inhibitor.
Molecular Weight:	614.75
Molecular Formula:	C39H39FN4O2
Canonical SMILES:	CC(C)(C)C1N(C(=O)C(N1C(=O)C2=CC=CC=C2)(CC3=CN(C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)CF)C
InChI:	InChI=1S/C39H39FN4O2/c1-37(2,3)35-42(4)36(46)38(27-40,44(35)34(45)29-17-9-5-10-18-29)25-33-26-43(28-41-33)39(30-19-11-6-12-20-30,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,26,28,35H,25,27H2,1-4H3/t35-,38-/m1/s1
InChI Key:	WPXYVDGORQJQAB-FOYYQAIFSA-N
Solubility:	Chloroform, Dichloromethane, Ethyl Acetate
Appearance:	Yellow Foam

Complexity:	992
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	614.30570466
Formal Charge:	0
Heavy Atom Count:	46
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	614.30570466
Rotatable Bond Count:	9
Topological Polar Surface Area:	58.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	7.6