[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate

C35H35F2N6O3S+ — CID 18367690

IUPAC[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate
SMILESCCNCC(=O)Oc1c(C)cc(C[n+]2cnn(CC(O)(c3cc(F)ccc3F)C(C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C
InChIInChI=1S/C35H35F2N6O3S/c1-5-39-16-32(44)46-33-22(2)12-26(13-23(33)3)17-42-20-40-43(21-42)19-35(45,29-14-28(36)10-11-30(29)37)24(4)34-41-31(18-47-34)27-8-6-25(15-38)7-9-27/h6-14,18,20-21,24,39,45H,5,16-17,19H2,1-4H3/q+1
InChIKeyAJXDDVSCPNWRTR-UHFFFAOYSA-N
MW657.77 g/mol
LogP5.32
Rot. Bonds12

About [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate

[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate (PubChem CID 18367690) has the molecular formula C35H35F2N6O3S+ and a molecular weight of 657.77 g/mol. Its IUPAC name is [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate.

Molecular Properties

Compound Name[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate
PubChem CID18367690
Molecular FormulaC35H35F2N6O3S+
Molecular Weight657.77 g/mol
Exact Mass657.25
IUPAC Name[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate
SMILESCCNCC(=O)Oc1c(C)cc(C[n+]2cnn(CC(O)(c3cc(F)ccc3F)C(C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C
InChIInChI=1S/C35H35F2N6O3S/c1-5-39-16-32(44)46-33-22(2)12-26(13-23(33)3)17-42-20-40-43(21-42)19-35(45,29-14-28(36)10-11-30(29)37)24(4)34-41-31(18-47-34)27-8-6-25(15-38)7-9-27/h6-14,18,20-21,24,39,45H,5,16-17,19H2,1-4H3/q+1
InChIKeyAJXDDVSCPNWRTR-UHFFFAOYSA-N
XLogP5.32
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate?
The IUPAC name of [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate (CID 18367690) is [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate.
What is the SMILES notation for [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate?
The canonical SMILES for [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate is CCNCC(=O)Oc1c(C)cc(C[n+]2cnn(CC(O)(c3cc(F)ccc3F)C(C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C.
What is the InChIKey of [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate?
The InChIKey is AJXDDVSCPNWRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N6O3S/c1-5-39-16-32(44)46-33-22(2)12-26(13-23(33)3)17-42-20-40-43(21-42)19-35(45,29-14-28(36)10-11-30(29)37)24(4)34-41-31(18-47-34)27-8-6-25(15-38)7-9-27/h6-14,18,20-21,24,39,45H,5,16-17,19H2,1-4H3/q+1.
What are the key properties of [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate?
[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate has a molecular weight of 657.77 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(ethylamino)acetate is sourced from PubChem (CID 18367690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).