1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol

C24H23F5N2OS — CID 123784227

IUPAC1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
SMILESCC(F)(F)Sc1ccc(-c2ccc(C(O)(c3cncnc3)C(C)(C)C)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H23F5N2OS/c1-21(2,3)23(32,17-12-30-14-31-13-17)19-10-7-16(11-20(19)24(27,28)29)15-5-8-18(9-6-15)33-22(4,25)26/h5-14,32H,1-4H3
InChIKeyWYRNUXOARFCOEC-UHFFFAOYSA-N
MW482.52 g/mol
LogP7.15
Rot. Bonds5

About 1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol

1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol (PubChem CID 123784227) has the molecular formula C24H23F5N2OS and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol.

Molecular Properties

Compound Name1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
PubChem CID123784227
Molecular FormulaC24H23F5N2OS
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC Name1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
SMILESCC(F)(F)Sc1ccc(-c2ccc(C(O)(c3cncnc3)C(C)(C)C)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H23F5N2OS/c1-21(2,3)23(32,17-12-30-14-31-13-17)19-10-7-16(11-20(19)24(27,28)29)15-5-8-18(9-6-15)33-22(4,25)26/h5-14,32H,1-4H3
InChIKeyWYRNUXOARFCOEC-UHFFFAOYSA-N
XLogP7.15
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
The IUPAC name of 1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol (CID 123784227) is 1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol.
What is the SMILES notation for 1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
The canonical SMILES for 1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol is CC(F)(F)Sc1ccc(-c2ccc(C(O)(c3cncnc3)C(C)(C)C)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
The InChIKey is WYRNUXOARFCOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N2OS/c1-21(2,3)23(32,17-12-30-14-31-13-17)19-10-7-16(11-20(19)24(27,28)29)15-5-8-18(9-6-15)33-22(4,25)26/h5-14,32H,1-4H3.
What are the key properties of 1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?
1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol has a molecular weight of 482.52 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,1-difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol is sourced from PubChem (CID 123784227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).