1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol

C20H13F4N3O2 — CID 118431490

IUPAC1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol
SMILESCC#CC(O)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2F)cn1
InChIInChI=1S/C20H13F4N3O2/c1-2-7-19(28,14-10-25-12-26-11-14)18-6-3-13(9-27-18)16-5-4-15(8-17(16)21)29-20(22,23)24/h3-6,8-12,28H,1H3
InChIKeyYQDNWFGWJNHIFB-UHFFFAOYSA-N
MW403.34 g/mol
LogP3.84
Rot. Bonds4

About 1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol

1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol (PubChem CID 118431490) has the molecular formula C20H13F4N3O2 and a molecular weight of 403.34 g/mol. Its IUPAC name is 1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol.

Molecular Properties

Compound Name1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol
PubChem CID118431490
Molecular FormulaC20H13F4N3O2
Molecular Weight403.34 g/mol
Exact Mass403.09
IUPAC Name1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol
SMILESCC#CC(O)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2F)cn1
InChIInChI=1S/C20H13F4N3O2/c1-2-7-19(28,14-10-25-12-26-11-14)18-6-3-13(9-27-18)16-5-4-15(8-17(16)21)29-20(22,23)24/h3-6,8-12,28H,1H3
InChIKeyYQDNWFGWJNHIFB-UHFFFAOYSA-N
XLogP3.84
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol?
The IUPAC name of 1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol (CID 118431490) is 1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol.
What is the SMILES notation for 1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol?
The canonical SMILES for 1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol is CC#CC(O)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2F)cn1.
What is the InChIKey of 1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol?
The InChIKey is YQDNWFGWJNHIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O2/c1-2-7-19(28,14-10-25-12-26-11-14)18-6-3-13(9-27-18)16-5-4-15(8-17(16)21)29-20(22,23)24/h3-6,8-12,28H,1H3.
What are the key properties of 1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol?
1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol has a molecular weight of 403.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol is sourced from PubChem (CID 118431490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).