bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride

C27H24ClF6N3O4S — CID 160690840

IUPACbis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
SMILESCl.N[C@@]1(C(=O)OCc2cccc(C(F)(F)F)c2)C[C@H](SC2=NCC=N2)[C@H]2[C@H](C(=O)OCc3cccc(C(F)(F)F)c3)[C@H]21
InChIInChI=1S/C27H23F6N3O4S.ClH/c28-26(29,30)16-5-1-3-14(9-16)12-39-22(37)20-19-18(41-24-35-7-8-36-24)11-25(34,21(19)20)23(38)40-13-15-4-2-6-17(10-15)27(31,32)33;/h1-7,9-10,18-21H,8,11-13,34H2;1H/t18-,19-,20-,21-,25-;/m0./s1
InChIKeyXYZHDKMKTYXPKG-GISMJXMVSA-N
MW636.01 g/mol
LogP5.44
Rot. Bonds7

About bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride

bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride (PubChem CID 160690840) has the molecular formula C27H24ClF6N3O4S and a molecular weight of 636.01 g/mol. Its IUPAC name is bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namebis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
PubChem CID160690840
Molecular FormulaC27H24ClF6N3O4S
Molecular Weight636.01 g/mol
Exact Mass635.11
IUPAC Namebis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
SMILESCl.N[C@@]1(C(=O)OCc2cccc(C(F)(F)F)c2)C[C@H](SC2=NCC=N2)[C@H]2[C@H](C(=O)OCc3cccc(C(F)(F)F)c3)[C@H]21
InChIInChI=1S/C27H23F6N3O4S.ClH/c28-26(29,30)16-5-1-3-14(9-16)12-39-22(37)20-19-18(41-24-35-7-8-36-24)11-25(34,21(19)20)23(38)40-13-15-4-2-6-17(10-15)27(31,32)33;/h1-7,9-10,18-21H,8,11-13,34H2;1H/t18-,19-,20-,21-,25-;/m0./s1
InChIKeyXYZHDKMKTYXPKG-GISMJXMVSA-N
XLogP5.44
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.01
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride with MolForge

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Related Compounds

dibenzyl (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 71140816
[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride?
The IUPAC name of bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride (CID 160690840) is bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride.
What is the SMILES notation for bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride?
The canonical SMILES for bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride is Cl.N[C@@]1(C(=O)OCc2cccc(C(F)(F)F)c2)C[C@H](SC2=NCC=N2)[C@H]2[C@H](C(=O)OCc3cccc(C(F)(F)F)c3)[C@H]21.
What is the InChIKey of bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride?
The InChIKey is XYZHDKMKTYXPKG-GISMJXMVSA-N. The full InChI is InChI=1S/C27H23F6N3O4S.ClH/c28-26(29,30)16-5-1-3-14(9-16)12-39-22(37)20-19-18(41-24-35-7-8-36-24)11-25(34,21(19)20)23(38)40-13-15-4-2-6-17(10-15)27(31,32)33;/h1-7,9-10,18-21H,8,11-13,34H2;1H/t18-,19-,20-,21-,25-;/m0./s1.
What are the key properties of bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride?
bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride has a molecular weight of 636.01 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[3-(trifluoromethyl)phenyl]methyl] (1R,2S,4S,5R,6R)-2-amino-4-(4H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride is sourced from PubChem (CID 160690840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).