tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate

C21H22F2N2O2S — CID 141106245

IUPACtert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
SMILESCSC1=N[C@@H](c2cccc(F)c2)[C@@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H22F2N2O2S/c1-21(2,3)27-20(26)25-18(14-8-6-10-16(23)12-14)17(24-19(25)28-4)13-7-5-9-15(22)11-13/h5-12,17-18H,1-4H3/t17-,18+/m0/s1
InChIKeyQVYZCMGFGLWTHT-ZWKOTPCHSA-N
MW404.48 g/mol
LogP5.72
Rot. Bonds2

About tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate

tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate (PubChem CID 141106245) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
PubChem CID141106245
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC Nametert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
SMILESCSC1=N[C@@H](c2cccc(F)c2)[C@@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H22F2N2O2S/c1-21(2,3)27-20(26)25-18(14-8-6-10-16(23)12-14)17(24-19(25)28-4)13-7-5-9-15(22)11-13/h5-12,17-18H,1-4H3/t17-,18+/m0/s1
InChIKeyQVYZCMGFGLWTHT-ZWKOTPCHSA-N
XLogP5.72
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(4-fluorophenyl)-phenylmethyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415117
tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415212
1-[2-(4-Fluorobenzylthio)-cis-4,5-diphenyl-4,5-dihydro-imidazol-1-yl]ethanone
CID 59655395
(4R,5S)-4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68565884
4,5-bis(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68565886
(4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68568234
4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
CID 68568236
tert-butyl (4S,5R)-2-[(4-fluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
CID 68568680
tert-butyl (4S,5R)-4,5-diphenyl-2-[(3,4,5-trifluorophenyl)methylamino]-4,5-dihydroimidazole-1-carboxylate
CID 68568708
tert-butyl (4S,5R)-2-[(3,5-difluorophenyl)methylamino]-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
CID 68569310
1-[(4R,5S)-2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone
CID 68569355
1-[2-[(4-Fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]ethanone
CID 68569356

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate (CID 141106245) is tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate is CSC1=N[C@@H](c2cccc(F)c2)[C@@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is QVYZCMGFGLWTHT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c1-21(2,3)27-20(26)25-18(14-8-6-10-16(23)12-14)17(24-19(25)28-4)13-7-5-9-15(22)11-13/h5-12,17-18H,1-4H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 404.48 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 141106245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).