[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride

C34H34BrClF2N6O3S — CID 45266247

IUPAC[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride
SMILESCNCC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C.Cl.[Br-]
InChIInChI=1S/C34H33F2N6O3S.BrH.ClH/c1-21-11-25(12-22(2)32(21)45-31(43)15-38-4)16-41-19-39-42(20-41)18-34(44,28-10-9-27(35)13-29(28)36)23(3)33-40-30(17-46-33)26-7-5-24(14-37)6-8-26;;/h5-13,17,19-20,23,38,44H,15-16,18H2,1-4H3;2*1H/q+1;;/p-1/t23-,34+;;/m0../s1
InChIKeyWGZFZIDPIRUQOC-CJCRHOKKSA-M
MW760.10 g/mol
LogP2.35
Rot. Bonds11

About [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride

[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride (PubChem CID 45266247) has the molecular formula C34H34BrClF2N6O3S and a molecular weight of 760.10 g/mol. Its IUPAC name is [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride.

Molecular Properties

Compound Name[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride
PubChem CID45266247
Molecular FormulaC34H34BrClF2N6O3S
Molecular Weight760.10 g/mol
Exact Mass758.13
IUPAC Name[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride
SMILESCNCC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C.Cl.[Br-]
InChIInChI=1S/C34H33F2N6O3S.BrH.ClH/c1-21-11-25(12-22(2)32(21)45-31(43)15-38-4)16-41-19-39-42(20-41)18-34(44,28-10-9-27(35)13-29(28)36)23(3)33-40-30(17-46-33)26-7-5-24(14-37)6-8-26;;/h5-13,17,19-20,23,38,44H,15-16,18H2,1-4H3;2*1H/q+1;;/p-1/t23-,34+;;/m0../s1
InChIKeyWGZFZIDPIRUQOC-CJCRHOKKSA-M
XLogP2.35
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.10
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride?
The IUPAC name of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride (CID 45266247) is [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride.
What is the SMILES notation for [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride?
The canonical SMILES for [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride is CNCC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C.Cl.[Br-].
What is the InChIKey of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride?
The InChIKey is WGZFZIDPIRUQOC-CJCRHOKKSA-M. The full InChI is InChI=1S/C34H33F2N6O3S.BrH.ClH/c1-21-11-25(12-22(2)32(21)45-31(43)15-38-4)16-41-19-39-42(20-41)18-34(44,28-10-9-27(35)13-29(28)36)23(3)33-40-30(17-46-33)26-7-5-24(14-37)6-8-26;;/h5-13,17,19-20,23,38,44H,15-16,18H2,1-4H3;2*1H/q+1;;/p-1/t23-,34+;;/m0../s1.
What are the key properties of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride?
[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride has a molecular weight of 760.10 g/mol, XLogP of 2.35, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate;bromide;hydrochloride is sourced from PubChem (CID 45266247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).