[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

C33H30F3N6O3S+ — CID 57130937

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-aminoacetate
SMILESCc1cc(C[n+]2cnn(C[C@](O)(c3cc(F)c(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)CN
InChIInChI=1S/C33H30F3N6O3S/c1-19-8-23(9-20(2)31(19)45-30(43)13-38)14-41-17-39-42(18-41)16-33(44,25-10-27(35)28(36)11-26(25)34)21(3)32-40-29(15-46-32)24-6-4-22(12-37)5-7-24/h4-11,15,17-18,21,44H,13-14,16,38H2,1-3H3/q+1/t21-,33+/m0/s1
InChIKeyLVJAPXHDHIHOMI-AUSOSSAASA-N
MW647.70 g/mol
LogP4.80
Rot. Bonds10

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-aminoacetate

[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 (PubChem CID 57130937) has the molecular formula C33H30F3N6O3S+ and a molecular weight of 647.70 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-aminoacetate.

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-aminoacetate
PubChem CID57130937
Molecular FormulaC33H30F3N6O3S+
Molecular Weight647.70 g/mol
Exact Mass647.20
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-aminoacetate
SMILESCc1cc(C[n+]2cnn(C[C@](O)(c3cc(F)c(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)CN
InChIInChI=1S/C33H30F3N6O3S/c1-19-8-23(9-20(2)31(19)45-30(43)13-38)14-41-17-39-42(18-41)16-33(44,25-10-27(35)28(36)11-26(25)34)21(3)32-40-29(15-46-32)24-6-4-22(12-37)5-7-24/h4-11,15,17-18,21,44H,13-14,16,38H2,1-3H3/q+1/t21-,33+/m0/s1
InChIKeyLVJAPXHDHIHOMI-AUSOSSAASA-N
XLogP4.80
TPSA130.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.70
LogP ≤ 54.80
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'}

Analyze [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 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-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-aminoacetate?
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-aminoacetate (CID 57130937) 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-aminoacetate.
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-aminoacetate?
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-aminoacetate is Cc1cc(C[n+]2cnn(C[C@](O)(c3cc(F)c(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)CN.
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-aminoacetate?
The InChIKey is LVJAPXHDHIHOMI-AUSOSSAASA-N. The full InChI is InChI=1S/C33H30F3N6O3S/c1-19-8-23(9-20(2)31(19)45-30(43)13-38)14-41-17-39-42(18-41)16-33(44,25-10-27(35)28(36)11-26(25)34)21(3)32-40-29(15-46-32)24-6-4-22(12-37)5-7-24/h4-11,15,17-18,21,44H,13-14,16,38H2,1-3H3/q+1/t21-,33+/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-aminoacetate?
[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 has a molecular weight of 647.70 g/mol, XLogP of 4.80, 10 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-aminoacetate is sourced from PubChem (CID 57130937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).