5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine

C21H15F4N3O2 — CID 118443856

IUPAC5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine
SMILESC#CCOC(C)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2F)cn1
InChIInChI=1S/C21H15F4N3O2/c1-3-8-29-20(2,15-11-26-13-27-12-15)19-7-4-14(10-28-19)17-6-5-16(9-18(17)22)30-21(23,24)25/h1,4-7,9-13H,8H2,2H3
InChIKeyPDSPMOYQMSAJCW-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.49
Rot. Bonds6

About 5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine

5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine (PubChem CID 118443856) has the molecular formula C21H15F4N3O2 and a molecular weight of 417.36 g/mol. Its IUPAC name is 5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine.

Molecular Properties

Compound Name5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine
PubChem CID118443856
Molecular FormulaC21H15F4N3O2
Molecular Weight417.36 g/mol
Exact Mass417.11
IUPAC Name5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine
SMILESC#CCOC(C)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2F)cn1
InChIInChI=1S/C21H15F4N3O2/c1-3-8-29-20(2,15-11-26-13-27-12-15)19-7-4-14(10-28-19)17-6-5-16(9-18(17)22)30-21(23,24)25/h1,4-7,9-13H,8H2,2H3
InChIKeyPDSPMOYQMSAJCW-UHFFFAOYSA-N
XLogP4.49
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol
CID 118431490
5-[1-ethoxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]pyrimidine
CID 118443865
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol
CID 89347709
5-[cyclopropyl-methoxy-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrimidine
CID 118443825
2-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 20709419
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylic acid
CID 123962204
2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 151633281
1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
CID 118443772
1-[5-(4-methoxyphenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
CID 118443746
2-(2-methylbutan-2-yl)-5-(trifluoromethoxy)pyridine
CID 146439449
5-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)pyridine
CID 134628617

Frequently Asked Questions

What is the IUPAC name of 5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine?
The IUPAC name of 5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine (CID 118443856) is 5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine.
What is the SMILES notation for 5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine?
The canonical SMILES for 5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine is C#CCOC(C)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2F)cn1.
What is the InChIKey of 5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine?
The InChIKey is PDSPMOYQMSAJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O2/c1-3-8-29-20(2,15-11-26-13-27-12-15)19-7-4-14(10-28-19)17-6-5-16(9-18(17)22)30-21(23,24)25/h1,4-7,9-13H,8H2,2H3.
What are the key properties of 5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine?
5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine has a molecular weight of 417.36 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine is sourced from PubChem (CID 118443856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).