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] 2-aminoacetate);2,2,2-trifluoroacetate;bromide

C68H62BrF7N12O8S2 — CID 139764370

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] 2-aminoacetate);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] 2-aminoacetate);2,2,2-trifluoroacetate;bromide (PubChem CID 139764370) has the molecular formula C68H62BrF7N12O8S2 and a molecular weight of 1452.34 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] 2-aminoacetate);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] 2-aminoacetate);2,2,2-trifluoroacetate;bromide
• PubChem CID: 139764370
• Molecular Formula: C68H62BrF7N12O8S2
• Molecular Weight: 1452.34 g/mol
• Exact Mass: 1450.33
• 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] 2-aminoacetate);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)CN.Cc1cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)CN.O=C([O-])C(F)(F)F.[Br-]
• InChI: InChI=1S/2C33H31F2N6O3S.C2HF3O2.BrH/c2*1-20-10-24(11-21(2)31(20)44-30(42)14-37)15-40-18-38-41(19-40)17-33(43,27-9-8-26(34)12-28(27)35)22(3)32-39-29(16-45-32)25-6-4-23(13-36)5-7-25;3-2(4,5)1(6)7;/h2*4-12,16,18-19,22,43H,14-15,17,37H2,1-3H3;(H,6,7);1H/q2*+1;;/p-2/t2*22-,33+;;/m00../s1
• InChIKey: IIXKPHFJUZXPIB-RQHLFGDYSA-L
• XLogP: 5.63
• TPSA: 301.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.34
LogP ≤ 5	5.63
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] 2-aminoacetate);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] 2-aminoacetate);2,2,2-trifluoroacetate;bromide (CID 139764370) 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] 2-aminoacetate);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] 2-aminoacetate);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] 2-aminoacetate);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)CN.Cc1cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)CN.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] 2-aminoacetate);2,2,2-trifluoroacetate;bromide?

The InChIKey is IIXKPHFJUZXPIB-RQHLFGDYSA-L. The full InChI is InChI=1S/2C33H31F2N6O3S.C2HF3O2.BrH/c2*1-20-10-24(11-21(2)31(20)44-30(42)14-37)15-40-18-38-41(19-40)17-33(43,27-9-8-26(34)12-28(27)35)22(3)32-39-29(16-45-32)25-6-4-23(13-36)5-7-25;3-2(4,5)1(6)7;/h2*4-12,16,18-19,22,43H,14-15,17,37H2,1-3H3;(H,6,7);1H/q2*+1;;/p-2/t2*22-,33+;;/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] 2-aminoacetate);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] 2-aminoacetate);2,2,2-trifluoroacetate;bromide has a molecular weight of 1452.34 g/mol, XLogP of 5.63, 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] 2-aminoacetate);2,2,2-trifluoroacetate;bromide is sourced from PubChem (CID 139764370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).