2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

C22H26F2N4O2 — CID 42623288

IUPAC2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(CCCCOc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H26F2N4O2/c1-27(11-5-6-12-30-19-7-3-2-4-8-19)14-22(29,15-28-17-25-16-26-28)20-10-9-18(23)13-21(20)24/h2-4,7-10,13,16-17,29H,5-6,11-12,14-15H2,1H3
InChIKeyQWIRHZODQVDDLI-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.24
Rot. Bonds11

About 2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623288) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623288
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(CCCCOc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H26F2N4O2/c1-27(11-5-6-12-30-19-7-3-2-4-8-19)14-22(29,15-28-17-25-16-26-28)20-10-9-18(23)13-21(20)24/h2-4,7-10,13,16-17,29H,5-6,11-12,14-15H2,1H3
InChIKeyQWIRHZODQVDDLI-UHFFFAOYSA-N
XLogP3.24
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623288) is 2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is CN(CCCCOc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is QWIRHZODQVDDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-27(11-5-6-12-30-19-7-3-2-4-8-19)14-22(29,15-28-17-25-16-26-28)20-10-9-18(23)13-21(20)24/h2-4,7-10,13,16-17,29H,5-6,11-12,14-15H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 416.47 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[methyl(4-phenoxybutyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).