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

C34H34FN6O3S+ — CID 57278826

IUPAC[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate
SMILESCNCC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@](O)(c3cccc(F)c3)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C
InChIInChI=1S/C34H34FN6O3S/c1-22-12-26(13-23(2)32(22)44-31(42)16-37-4)17-40-20-38-41(21-40)19-34(43,28-6-5-7-29(35)14-28)24(3)33-39-30(18-45-33)27-10-8-25(15-36)9-11-27/h5-14,18,20-21,24,37,43H,16-17,19H2,1-4H3/q+1/t24-,34+/m0/s1
InChIKeyOTNAUYJLITTWON-YUYWZBKDSA-N
MW625.75 g/mol
LogP4.79
Rot. Bonds11

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

[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate (PubChem CID 57278826) has the molecular formula C34H34FN6O3S+ and a molecular weight of 625.75 g/mol. Its IUPAC name is [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate.

Molecular Properties

Compound Name[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate
PubChem CID57278826
Molecular FormulaC34H34FN6O3S+
Molecular Weight625.75 g/mol
Exact Mass625.24
IUPAC Name[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate
SMILESCNCC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@](O)(c3cccc(F)c3)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C
InChIInChI=1S/C34H34FN6O3S/c1-22-12-26(13-23(2)32(22)44-31(42)16-37-4)17-40-20-38-41(21-40)19-34(43,28-6-5-7-29(35)14-28)24(3)33-39-30(18-45-33)27-10-8-25(15-36)9-11-27/h5-14,18,20-21,24,37,43H,16-17,19H2,1-4H3/q+1/t24-,34+/m0/s1
InChIKeyOTNAUYJLITTWON-YUYWZBKDSA-N
XLogP4.79
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.75
LogP ≤ 54.79
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-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate with MolForge

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Related Compounds

1-[(2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-4-[(S)-3,5-dimethyl-4-(pyrrolidine-2-carbonyloxy)benzyl]-1H-[1,2,4]triazol-4-ium bromide trifluoroacetic acid salt
CID 44326570
[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
[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxy-butyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethyl-phenyl] (2S)-pyrrolidine-2-carboxylate
CID 5275635
[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxy-butyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethyl-phenyl] 2-(methylamino)acetate
CID 5275636
[2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate
CID 171345727
[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;2,2,2-trifluoroacetic acid;bromide
CID 9832470
[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate
CID 9875139
[4-[[1-[3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate
CID 18367690
[4-[[1-[3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate
CID 20692798
[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-aminoacetate
CID 57090541
[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-aminoacetate
CID 57130937
[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate
CID 57173602

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?
The IUPAC name of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate (CID 57278826) is [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate.
What is the SMILES notation for [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?
The canonical SMILES for [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate is CNCC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@](O)(c3cccc(F)c3)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C.
What is the InChIKey of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?
The InChIKey is OTNAUYJLITTWON-YUYWZBKDSA-N. The full InChI is InChI=1S/C34H34FN6O3S/c1-22-12-26(13-23(2)32(22)44-31(42)16-37-4)17-40-20-38-41(21-40)19-34(43,28-6-5-7-29(35)14-28)24(3)33-39-30(18-45-33)27-10-8-25(15-36)9-11-27/h5-14,18,20-21,24,37,43H,16-17,19H2,1-4H3/q+1/t24-,34+/m0/s1.
What are the key properties of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?
[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate has a molecular weight of 625.75 g/mol, XLogP of 4.79, 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-(3-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate is sourced from PubChem (CID 57278826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).