(2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol

C30H32F3N3O4 — CID 90671870

IUPAC(2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol
SMILESO[C@H](COCCOC[C@@H](O)Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H32F3N3O4/c31-30(32,33)26-12-8-23(9-13-26)18-36-19-27(34-35-36)17-29(38)21-40-15-14-39-20-28(37)16-22-6-10-25(11-7-22)24-4-2-1-3-5-24/h1-13,19,28-29,37-38H,14-18,20-21H2/t28-,29-/m0/s1
InChIKeyMLWGUWAHYDNCMU-VMPREFPWSA-N
MW555.60 g/mol
LogP4.55
Rot. Bonds14

About (2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol

(2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol (PubChem CID 90671870) has the molecular formula C30H32F3N3O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is (2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol
PubChem CID90671870
Molecular FormulaC30H32F3N3O4
Molecular Weight555.60 g/mol
Exact Mass555.23
IUPAC Name(2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol
SMILESO[C@H](COCCOC[C@@H](O)Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H32F3N3O4/c31-30(32,33)26-12-8-23(9-13-26)18-36-19-27(34-35-36)17-29(38)21-40-15-14-39-20-28(37)16-22-6-10-25(11-7-22)24-4-2-1-3-5-24/h1-13,19,28-29,37-38H,14-18,20-21H2/t28-,29-/m0/s1
InChIKeyMLWGUWAHYDNCMU-VMPREFPWSA-N
XLogP4.55
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol?
The IUPAC name of (2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol (CID 90671870) is (2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol is O[C@H](COCCOC[C@@H](O)Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol?
The InChIKey is MLWGUWAHYDNCMU-VMPREFPWSA-N. The full InChI is InChI=1S/C30H32F3N3O4/c31-30(32,33)26-12-8-23(9-13-26)18-36-19-27(34-35-36)17-29(38)21-40-15-14-39-20-28(37)16-22-6-10-25(11-7-22)24-4-2-1-3-5-24/h1-13,19,28-29,37-38H,14-18,20-21H2/t28-,29-/m0/s1.
What are the key properties of (2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol?
(2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol has a molecular weight of 555.60 g/mol, XLogP of 4.55, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2S)-2-hydroxy-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol is sourced from PubChem (CID 90671870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).