2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol

C18H25F3N4O2 — CID 45110702

IUPAC2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol
SMILESCC(C)(C)C(O)C(CCCCOc1cccc(C(F)(F)F)n1)n1cncn1
InChIInChI=1S/C18H25F3N4O2/c1-17(2,3)16(26)13(25-12-22-11-23-25)7-4-5-10-27-15-9-6-8-14(24-15)18(19,20)21/h6,8-9,11-13,16,26H,4-5,7,10H2,1-3H3
InChIKeyKXEBICGEISYZSI-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.89
Rot. Bonds8

About 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol

2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol (PubChem CID 45110702) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol
PubChem CID45110702
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol
SMILESCC(C)(C)C(O)C(CCCCOc1cccc(C(F)(F)F)n1)n1cncn1
InChIInChI=1S/C18H25F3N4O2/c1-17(2,3)16(26)13(25-12-22-11-23-25)7-4-5-10-27-15-9-6-8-14(24-15)18(19,20)21/h6,8-9,11-13,16,26H,4-5,7,10H2,1-3H3
InChIKeyKXEBICGEISYZSI-UHFFFAOYSA-N
XLogP3.89
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Diphenyl-6-(5-tetrazol-1-yl-hexyloxy)-pyridine
CID 44357546
(Z)-isopropyl 3-(3-(2-isopropoxy-6-(trifluoromethyl)pyridin-4-yl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386231
(2R,3R)-3-[4-(6-butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68556097
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68559122
(2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68601530
3,3-Dimethyl-4-fluoro-1-(6-fluoro-pyridin-2-yl-oxy)-1-(1,2,4-triazol-1-yl)-butan-2-ol
CID 12806795
1-[(6-Chloro-2-pyridinyl)oxy]-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 20473285
3-[4-(6-Cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25130437
3-[4-(6-Butoxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25130438
2-(2,4-Difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25130439
(RS,SR)-8-(3-chloro-5-trifluoromethylpyridin-2-yloxy)-2,2-dimethyl-4-[1,2,4]triazol-1-yloctan-3-ol
CID 45110442
2-(2,4-Difluorophenyl)-3-pyridin-2-yloxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 57995468

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol?
The IUPAC name of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol (CID 45110702) is 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol.
What is the SMILES notation for 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol?
The canonical SMILES for 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol is CC(C)(C)C(O)C(CCCCOc1cccc(C(F)(F)F)n1)n1cncn1.
What is the InChIKey of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol?
The InChIKey is KXEBICGEISYZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-17(2,3)16(26)13(25-12-22-11-23-25)7-4-5-10-27-15-9-6-8-14(24-15)18(19,20)21/h6,8-9,11-13,16,26H,4-5,7,10H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol?
2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol has a molecular weight of 386.42 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol is sourced from PubChem (CID 45110702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).