2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol

C23H14F7NO2 — CID 89347709

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol
SMILESC#CCC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C23H14F7NO2/c1-2-11-21(32,18-9-6-16(24)12-19(18)25)22(26,27)20-10-5-15(13-31-20)14-3-7-17(8-4-14)33-23(28,29)30/h1,3-10,12-13,32H,11H2
InChIKeyBHKFQBQRSYJVCY-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.93
Rot. Bonds6

About 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol

2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol (PubChem CID 89347709) has the molecular formula C23H14F7NO2 and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol
PubChem CID89347709
Molecular FormulaC23H14F7NO2
Molecular Weight469.36 g/mol
Exact Mass469.09
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol
SMILESC#CCC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C23H14F7NO2/c1-2-11-21(32,18-9-6-16(24)12-19(18)25)22(26,27)20-10-5-15(13-31-20)14-3-7-17(8-4-14)33-23(28,29)30/h1,3-10,12-13,32H,11H2
InChIKeyBHKFQBQRSYJVCY-UHFFFAOYSA-N
XLogP5.93
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol (CID 89347709) is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol is C#CCC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol?
The InChIKey is BHKFQBQRSYJVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F7NO2/c1-2-11-21(32,18-9-6-16(24)12-19(18)25)22(26,27)20-10-5-15(13-31-20)14-3-7-17(8-4-14)33-23(28,29)30/h1,3-10,12-13,32H,11H2.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol has a molecular weight of 469.36 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol is sourced from PubChem (CID 89347709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).