2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol

C21H18F3N3O3 — CID 118431488

IUPAC2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol
SMILESOC(CC1CC1)(c1cncnc1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)30-17-5-3-16(4-6-17)29-18-7-8-19(27-12-18)20(28,9-14-1-2-14)15-10-25-13-26-11-15/h3-8,10-14,28H,1-2,9H2
InChIKeyOTGZPLCPZAYNKF-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.60
Rot. Bonds7

About 2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol

2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol (PubChem CID 118431488) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol
PubChem CID118431488
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol
SMILESOC(CC1CC1)(c1cncnc1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)30-17-5-3-16(4-6-17)29-18-7-8-19(27-12-18)20(28,9-14-1-2-14)15-10-25-13-26-11-15/h3-8,10-14,28H,1-2,9H2
InChIKeyOTGZPLCPZAYNKF-UHFFFAOYSA-N
XLogP4.60
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol?
The IUPAC name of 2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol (CID 118431488) is 2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol.
What is the SMILES notation for 2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol?
The canonical SMILES for 2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol is OC(CC1CC1)(c1cncnc1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol?
The InChIKey is OTGZPLCPZAYNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-21(23,24)30-17-5-3-16(4-6-17)29-18-7-8-19(27-12-18)20(28,9-14-1-2-14)15-10-25-13-26-11-15/h3-8,10-14,28H,1-2,9H2.
What are the key properties of 2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol?
2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol has a molecular weight of 417.39 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol is sourced from PubChem (CID 118431488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).