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

C21H18F3N3O3 — CID 118455075

IUPAC2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol
SMILESOCC(c1cncnc1)(c1ccc(Oc2ccc(OC(F)(F)F)cc2)cn1)C1CC1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)30-17-5-3-16(4-6-17)29-18-7-8-19(27-11-18)20(12-28,14-1-2-14)15-9-25-13-26-10-15/h3-11,13-14,28H,1-2,12H2
InChIKeyPKSBGKUMKXTMQV-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.25
Rot. Bonds7

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

2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol (PubChem CID 118455075) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol
PubChem CID118455075
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol
SMILESOCC(c1cncnc1)(c1ccc(Oc2ccc(OC(F)(F)F)cc2)cn1)C1CC1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)30-17-5-3-16(4-6-17)29-18-7-8-19(27-11-18)20(12-28,14-1-2-14)15-9-25-13-26-10-15/h3-11,13-14,28H,1-2,12H2
InChIKeyPKSBGKUMKXTMQV-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[cyclopropyl-methoxy-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrimidine
CID 118443825
5-[1-ethoxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]pyrimidine
CID 118443865
2-nitro-5-[4-(trifluoromethoxy)phenoxy]pyridine
CID 166056986
2-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]ethanol
CID 133488124
2-(2-methylbutan-2-yl)-5-(trifluoromethoxy)pyridine
CID 146439449
1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-pyrimidin-5-ylbut-2-yn-1-ol
CID 118431490
1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol
CID 118443683
3-methyl-1-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]butan-2-ol
CID 70510380
1-cyclopropyl-N-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]methanamine
CID 163383616
5-[1-[5-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-prop-2-ynoxyethyl]pyrimidine
CID 118443856
N-(2-cyclopropyl-2-hydroxypropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 90499413
3,5-difluoro-4-[4-(trifluoromethoxy)phenoxy]pyridine
CID 90008186

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol?
The IUPAC name of 2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol (CID 118455075) is 2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol.
What is the SMILES notation for 2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol?
The canonical SMILES for 2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol is OCC(c1cncnc1)(c1ccc(Oc2ccc(OC(F)(F)F)cc2)cn1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol?
The InChIKey is PKSBGKUMKXTMQV-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(27-11-18)20(12-28,14-1-2-14)15-9-25-13-26-10-15/h3-11,13-14,28H,1-2,12H2.
What are the key properties of 2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol?
2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol has a molecular weight of 417.39 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-pyrimidin-5-yl-2-[5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]ethanol is sourced from PubChem (CID 118455075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).