[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-(methylamino)acetate

C34H32F3N6O3S+ — CID 57312040

IUPAC[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-(methylamino)acetate
SMILESCNCC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@](O)(c3cc(F)c(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C
InChIInChI=1S/C34H32F3N6O3S/c1-20-9-24(10-21(2)32(20)46-31(44)14-39-4)15-42-18-40-43(19-42)17-34(45,26-11-28(36)29(37)12-27(26)35)22(3)33-41-30(16-47-33)25-7-5-23(13-38)6-8-25/h5-12,16,18-19,22,39,45H,14-15,17H2,1-4H3/q+1/t22-,34+/m0/s1
InChIKeyXKORUUIBWZYDEF-XSJBNIOMSA-N
MW661.73 g/mol
LogP5.06
Rot. Bonds11

About [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-(methylamino)acetate

[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-(methylamino)acetate (PubChem CID 57312040) has the molecular formula C34H32F3N6O3S+ and a molecular weight of 661.73 g/mol. Its IUPAC name is [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-(methylamino)acetate.

Molecular Properties

Compound Name[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-(methylamino)acetate
PubChem CID57312040
Molecular FormulaC34H32F3N6O3S+
Molecular Weight661.73 g/mol
Exact Mass661.22
IUPAC Name[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-(methylamino)acetate
SMILESCNCC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@](O)(c3cc(F)c(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C
InChIInChI=1S/C34H32F3N6O3S/c1-20-9-24(10-21(2)32(20)46-31(44)14-39-4)15-42-18-40-43(19-42)17-34(45,26-11-28(36)29(37)12-27(26)35)22(3)33-41-30(16-47-33)25-7-5-23(13-38)6-8-25/h5-12,16,18-19,22,39,45H,14-15,17H2,1-4H3/q+1/t22-,34+/m0/s1
InChIKeyXKORUUIBWZYDEF-XSJBNIOMSA-N
XLogP5.06
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-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-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate (CID 57312040) is [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-(methylamino)acetate.
What is the SMILES notation for [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-(methylamino)acetate?
The canonical SMILES for [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-(methylamino)acetate is CNCC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@](O)(c3cc(F)c(F)cc3F)[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-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?
The InChIKey is XKORUUIBWZYDEF-XSJBNIOMSA-N. The full InChI is InChI=1S/C34H32F3N6O3S/c1-20-9-24(10-21(2)32(20)46-31(44)14-39-4)15-42-18-40-43(19-42)17-34(45,26-11-28(36)29(37)12-27(26)35)22(3)33-41-30(16-47-33)25-7-5-23(13-38)6-8-25/h5-12,16,18-19,22,39,45H,14-15,17H2,1-4H3/q+1/t22-,34+/m0/s1.
What are the key properties of [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-(methylamino)acetate?
[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-(methylamino)acetate has a molecular weight of 661.73 g/mol, XLogP of 5.06, 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-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate is sourced from PubChem (CID 57312040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).