bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide

C70H66BrF7N12O8S2 — CID 139764383

About bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide

bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide (PubChem CID 139764383) has the molecular formula C70H66BrF7N12O8S2 and a molecular weight of 1480.40 g/mol. Its IUPAC name is bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide.

Molecular Properties

• Compound Name: bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide
• PubChem CID: 139764383
• Molecular Formula: C70H66BrF7N12O8S2
• Molecular Weight: 1480.40 g/mol
• Exact Mass: 1478.36
• IUPAC Name: bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide
• SMILES: Cc1cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@H](C)N.Cc1cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@H](C)N.O=C([O-])C(F)(F)F.[Br-]
• InChI: InChI=1S/2C34H33F2N6O3S.C2HF3O2.BrH/c2*1-20-11-25(12-21(2)31(20)45-33(43)23(4)38)15-41-18-39-42(19-41)17-34(44,28-10-9-27(35)13-29(28)36)22(3)32-40-30(16-46-32)26-7-5-24(14-37)6-8-26;3-2(4,5)1(6)7;/h2*5-13,16,18-19,22-23,44H,15,17,38H2,1-4H3;(H,6,7);1H/q2*+1;;/p-2/t2*22-,23-,34+;;/m00../s1
• InChIKey: OPHFJLMSGZYFRO-HFBZMZBMSA-L
• XLogP: 6.41
• TPSA: 301.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.40
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide?

The IUPAC name of bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide (CID 139764383) is bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide.

What is the SMILES notation for bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide?

The canonical SMILES for bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide is Cc1cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@H](C)N.Cc1cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@H](C)N.O=C([O-])C(F)(F)F.[Br-].

What is the InChIKey of bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide?

The InChIKey is OPHFJLMSGZYFRO-HFBZMZBMSA-L. The full InChI is InChI=1S/2C34H33F2N6O3S.C2HF3O2.BrH/c2*1-20-11-25(12-21(2)31(20)45-33(43)23(4)38)15-41-18-39-42(19-41)17-34(44,28-10-9-27(35)13-29(28)36)22(3)32-40-30(16-46-32)26-7-5-24(14-37)6-8-26;3-2(4,5)1(6)7;/h2*5-13,16,18-19,22-23,44H,15,17,38H2,1-4H3;(H,6,7);1H/q2*+1;;/p-2/t2*22-,23-,34+;;/m00../s1.

What are the key properties of bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide?

bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide has a molecular weight of 1480.40 g/mol, XLogP of 6.41, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis([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] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide is sourced from PubChem (CID 139764383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).