[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

C35H34F3N6O3S+ — CID 57173602

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-(ethylamino)acetate
SMILESCCNCC(=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/C35H34F3N6O3S/c1-5-40-15-32(45)47-33-21(2)10-25(11-22(33)3)16-43-19-41-44(20-43)18-35(46,27-12-29(37)30(38)13-28(27)36)23(4)34-42-31(17-48-34)26-8-6-24(14-39)7-9-26/h6-13,17,19-20,23,40,46H,5,15-16,18H2,1-4H3/q+1/t23-,35+/m0/s1
InChIKeyFLFQARSJGYMHOB-IYLMVCPTSA-N
MW675.76 g/mol
LogP5.45
Rot. Bonds12

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-(ethylamino)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-(ethylamino)acetate (PubChem CID 57173602) has the molecular formula C35H34F3N6O3S+ and a molecular weight of 675.76 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-(ethylamino)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-(ethylamino)acetate
PubChem CID57173602
Molecular FormulaC35H34F3N6O3S+
Molecular Weight675.76 g/mol
Exact Mass675.24
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-(ethylamino)acetate
SMILESCCNCC(=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/C35H34F3N6O3S/c1-5-40-15-32(45)47-33-21(2)10-25(11-22(33)3)16-43-19-41-44(20-43)18-35(46,27-12-29(37)30(38)13-28(27)36)23(4)34-42-31(17-48-34)26-8-6-24(14-39)7-9-26/h6-13,17,19-20,23,40,46H,5,15-16,18H2,1-4H3/q+1/t23-,35+/m0/s1
InChIKeyFLFQARSJGYMHOB-IYLMVCPTSA-N
XLogP5.45
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.76
LogP ≤ 55.45
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-(ethylamino)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-(ethylamino)acetate (CID 57173602) 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-(ethylamino)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-(ethylamino)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-(ethylamino)acetate is CCNCC(=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-(ethylamino)acetate?
The InChIKey is FLFQARSJGYMHOB-IYLMVCPTSA-N. The full InChI is InChI=1S/C35H34F3N6O3S/c1-5-40-15-32(45)47-33-21(2)10-25(11-22(33)3)16-43-19-41-44(20-43)18-35(46,27-12-29(37)30(38)13-28(27)36)23(4)34-42-31(17-48-34)26-8-6-24(14-39)7-9-26/h6-13,17,19-20,23,40,46H,5,15-16,18H2,1-4H3/q+1/t23-,35+/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-(ethylamino)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-(ethylamino)acetate has a molecular weight of 675.76 g/mol, XLogP of 5.45, 12 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-(ethylamino)acetate is sourced from PubChem (CID 57173602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).