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

C24H23ClF2N4O4S — CID 140707938

IUPACbis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
SMILESCl.N[C@@]1(C(=O)OCc2cccc(F)c2)C[C@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)OCc3cccc(F)c3)[C@H]21
InChIInChI=1S/C24H22F2N4O4S.ClH/c25-15-5-1-3-13(7-15)10-33-21(31)19-18-17(35-23-28-12-29-30-23)9-24(27,20(18)19)22(32)34-11-14-4-2-6-16(26)8-14;/h1-8,12,17-20H,9-11,27H2,(H,28,29,30);1H/t17-,18-,19-,20-,24-;/m0./s1
InChIKeyQSDCJJHAICOCAF-VEIUDTLCSA-N
MW536.99 g/mol
LogP3.42
Rot. Bonds8

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

bis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride (PubChem CID 140707938) has the molecular formula C24H23ClF2N4O4S and a molecular weight of 536.99 g/mol. Its IUPAC name is bis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namebis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
PubChem CID140707938
Molecular FormulaC24H23ClF2N4O4S
Molecular Weight536.99 g/mol
Exact Mass536.11
IUPAC Namebis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
SMILESCl.N[C@@]1(C(=O)OCc2cccc(F)c2)C[C@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)OCc3cccc(F)c3)[C@H]21
InChIInChI=1S/C24H22F2N4O4S.ClH/c25-15-5-1-3-13(7-15)10-33-21(31)19-18-17(35-23-28-12-29-30-23)9-24(27,20(18)19)22(32)34-11-14-4-2-6-16(26)8-14;/h1-8,12,17-20H,9-11,27H2,(H,28,29,30);1H/t17-,18-,19-,20-,24-;/m0./s1
InChIKeyQSDCJJHAICOCAF-VEIUDTLCSA-N
XLogP3.42
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.99
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of bis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride?
The IUPAC name of bis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride (CID 140707938) is bis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride.
What is the SMILES notation for bis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride?
The canonical SMILES for bis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride is Cl.N[C@@]1(C(=O)OCc2cccc(F)c2)C[C@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)OCc3cccc(F)c3)[C@H]21.
What is the InChIKey of bis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride?
The InChIKey is QSDCJJHAICOCAF-VEIUDTLCSA-N. The full InChI is InChI=1S/C24H22F2N4O4S.ClH/c25-15-5-1-3-13(7-15)10-33-21(31)19-18-17(35-23-28-12-29-30-23)9-24(27,20(18)19)22(32)34-11-14-4-2-6-16(26)8-14;/h1-8,12,17-20H,9-11,27H2,(H,28,29,30);1H/t17-,18-,19-,20-,24-;/m0./s1.
What are the key properties of bis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride?
bis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride has a molecular weight of 536.99 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-fluorophenyl)methyl] (1R,2S,4S,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride is sourced from PubChem (CID 140707938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).