1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol

C26H16F7N3O — CID 87705581

IUPAC1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol
SMILESOC(C#Cc1ccccc1F)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C26H16F7N3O/c27-21-9-5-4-6-17(21)10-11-22(37)23-24(18-7-2-1-3-8-18)36(35-34-23)15-16-12-19(25(28,29)30)14-20(13-16)26(31,32)33/h1-9,12-14,22,37H,15H2
InChIKeyDWVDLPPBOVBJMB-UHFFFAOYSA-N
MW519.42 g/mol
LogP6.26
Rot. Bonds4

About 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol

1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol (PubChem CID 87705581) has the molecular formula C26H16F7N3O and a molecular weight of 519.42 g/mol. Its IUPAC name is 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol
PubChem CID87705581
Molecular FormulaC26H16F7N3O
Molecular Weight519.42 g/mol
Exact Mass519.12
IUPAC Name1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol
SMILESOC(C#Cc1ccccc1F)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C26H16F7N3O/c27-21-9-5-4-6-17(21)10-11-22(37)23-24(18-7-2-1-3-8-18)36(35-34-23)15-16-12-19(25(28,29)30)14-20(13-16)26(31,32)33/h1-9,12-14,22,37H,15H2
InChIKeyDWVDLPPBOVBJMB-UHFFFAOYSA-N
XLogP6.26
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.42
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol?
The IUPAC name of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol (CID 87705581) is 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol?
The canonical SMILES for 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol is OC(C#Cc1ccccc1F)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol?
The InChIKey is DWVDLPPBOVBJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F7N3O/c27-21-9-5-4-6-17(21)10-11-22(37)23-24(18-7-2-1-3-8-18)36(35-34-23)15-16-12-19(25(28,29)30)14-20(13-16)26(31,32)33/h1-9,12-14,22,37H,15H2.
What are the key properties of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol?
1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol has a molecular weight of 519.42 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 87705581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).