1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol

C25H16F7N3O2 — CID 118346417

IUPAC1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol
SMILESOC(c1cncnc1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C25H16F7N3O2/c26-18-5-7-20(21(27)9-18)23(36,17-10-33-14-34-11-17)24(28,29)22-8-6-19(12-35-22)37-13-15-1-3-16(4-2-15)25(30,31)32/h1-12,14,36H,13H2
InChIKeyZYDZHUUPJQUUPT-UHFFFAOYSA-N
MW523.41 g/mol
LogP5.78
Rot. Bonds7

About 1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol

1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol (PubChem CID 118346417) has the molecular formula C25H16F7N3O2 and a molecular weight of 523.41 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol
PubChem CID118346417
Molecular FormulaC25H16F7N3O2
Molecular Weight523.41 g/mol
Exact Mass523.11
IUPAC Name1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol
SMILESOC(c1cncnc1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C25H16F7N3O2/c26-18-5-7-20(21(27)9-18)23(36,17-10-33-14-34-11-17)24(28,29)22-8-6-19(12-35-22)37-13-15-1-3-16(4-2-15)25(30,31)32/h1-12,14,36H,13H2
InChIKeyZYDZHUUPJQUUPT-UHFFFAOYSA-N
XLogP5.78
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.41
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol?
The IUPAC name of 1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol (CID 118346417) is 1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol?
The canonical SMILES for 1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol is OC(c1cncnc1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol?
The InChIKey is ZYDZHUUPJQUUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F7N3O2/c26-18-5-7-20(21(27)9-18)23(36,17-10-33-14-34-11-17)24(28,29)22-8-6-19(12-35-22)37-13-15-1-3-16(4-2-15)25(30,31)32/h1-12,14,36H,13H2.
What are the key properties of 1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol?
1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol has a molecular weight of 523.41 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-yl-2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]ethanol is sourced from PubChem (CID 118346417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).