4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol

C25H17F2NOS — CID 118911866

IUPAC4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol
SMILESOCCC#Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C25H17F2NOS/c26-20-8-4-17(5-9-20)23-22(3-1-2-16-29)30-25(19-6-10-21(27)11-7-19)24(23)18-12-14-28-15-13-18/h4-15,29H,2,16H2
InChIKeyDONXSQYGLCOMLQ-UHFFFAOYSA-N
MW417.48 g/mol
LogP6.16
Rot. Bonds4

About 4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol

4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol (PubChem CID 118911866) has the molecular formula C25H17F2NOS and a molecular weight of 417.48 g/mol. Its IUPAC name is 4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol
PubChem CID118911866
Molecular FormulaC25H17F2NOS
Molecular Weight417.48 g/mol
Exact Mass417.10
IUPAC Name4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol
SMILESOCCC#Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C25H17F2NOS/c26-20-8-4-17(5-9-20)23-22(3-1-2-16-29)30-25(19-6-10-21(27)11-7-19)24(23)18-12-14-28-15-13-18/h4-15,29H,2,16H2
InChIKeyDONXSQYGLCOMLQ-UHFFFAOYSA-N
XLogP6.16
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol (CID 118911866) is 4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol is OCCC#Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1-c1ccc(F)cc1.
What is the InChIKey of 4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol?
The InChIKey is DONXSQYGLCOMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2NOS/c26-20-8-4-17(5-9-20)23-22(3-1-2-16-29)30-25(19-6-10-21(27)11-7-19)24(23)18-12-14-28-15-13-18/h4-15,29H,2,16H2.
What are the key properties of 4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol?
4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol has a molecular weight of 417.48 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 118911866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).