3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol

C22H16F3N3O3 — CID 118443706

IUPAC3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol
SMILESOC(C#CC1CC1)(c1cncnc1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C22H16F3N3O3/c23-22(24,25)31-18-5-3-17(4-6-18)30-19-7-8-20(28-13-19)21(29,10-9-15-1-2-15)16-11-26-14-27-12-16/h3-8,11-15,29H,1-2H2
InChIKeyYTAVFXVYDVMPRJ-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.21
Rot. Bonds5

About 3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol

3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol (PubChem CID 118443706) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol
PubChem CID118443706
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol
SMILESOC(C#CC1CC1)(c1cncnc1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C22H16F3N3O3/c23-22(24,25)31-18-5-3-17(4-6-18)30-19-7-8-20(28-13-19)21(29,10-9-15-1-2-15)16-11-26-14-27-12-16/h3-8,11-15,29H,1-2H2
InChIKeyYTAVFXVYDVMPRJ-UHFFFAOYSA-N
XLogP4.21
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol?
The IUPAC name of 3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol (CID 118443706) is 3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol?
The canonical SMILES for 3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol is OC(C#CC1CC1)(c1cncnc1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol?
The InChIKey is YTAVFXVYDVMPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3/c23-22(24,25)31-18-5-3-17(4-6-18)30-19-7-8-20(28-13-19)21(29,10-9-15-1-2-15)16-11-26-14-27-12-16/h3-8,11-15,29H,1-2H2.
What are the key properties of 3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol?
3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol has a molecular weight of 427.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]prop-2-yn-1-ol is sourced from PubChem (CID 118443706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).