[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate

C35H34F2N5O3S+ — CID 5275636

IUPAC[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate
SMILESCNCC(=O)Oc1c(C)cc(C[n+]2ccn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C
InChIInChI=1S/C35H34F2N5O3S/c1-22-13-26(14-23(2)33(22)45-32(43)17-39-4)18-41-11-12-42(21-41)20-35(44,29-10-9-28(36)15-30(29)37)24(3)34-40-31(19-46-34)27-7-5-25(16-38)6-8-27/h5-15,19,21,24,39,44H,17-18,20H2,1-4H3/q+1/t24-,35+/m0/s1
InChIKeyROTACJSLXLIGLR-BHNGRWRESA-N
MW642.75 g/mol
LogP5.53
Rot. Bonds11

About [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate

[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate (PubChem CID 5275636) has the molecular formula C35H34F2N5O3S+ and a molecular weight of 642.75 g/mol. Its IUPAC name is [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate.

Molecular Properties

Compound Name[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate
PubChem CID5275636
Molecular FormulaC35H34F2N5O3S+
Molecular Weight642.75 g/mol
Exact Mass642.23
IUPAC Name[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate
SMILESCNCC(=O)Oc1c(C)cc(C[n+]2ccn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C
InChIInChI=1S/C35H34F2N5O3S/c1-22-13-26(14-23(2)33(22)45-32(43)17-39-4)18-41-11-12-42(21-41)20-35(44,29-10-9-28(36)15-30(29)37)24(3)34-40-31(19-46-34)27-7-5-25(16-38)6-8-27/h5-15,19,21,24,39,44H,17-18,20H2,1-4H3/q+1/t24-,35+/m0/s1
InChIKeyROTACJSLXLIGLR-BHNGRWRESA-N
XLogP5.53
TPSA104.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?
The IUPAC name of [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate (CID 5275636) is [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate.
What is the SMILES notation for [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?
The canonical SMILES for [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate is CNCC(=O)Oc1c(C)cc(C[n+]2ccn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C.
What is the InChIKey of [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?
The InChIKey is ROTACJSLXLIGLR-BHNGRWRESA-N. The full InChI is InChI=1S/C35H34F2N5O3S/c1-22-13-26(14-23(2)33(22)45-32(43)17-39-4)18-41-11-12-42(21-41)20-35(44,29-10-9-28(36)15-30(29)37)24(3)34-40-31(19-46-34)27-7-5-25(16-38)6-8-27/h5-15,19,21,24,39,44H,17-18,20H2,1-4H3/q+1/t24-,35+/m0/s1.
What are the key properties of [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?
[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate has a molecular weight of 642.75 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate is sourced from PubChem (CID 5275636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).