4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole

C26H22F3N5O — CID 154504066

IUPAC4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole
SMILESCc1onc(N2C=CC=NC2c2ccc(-c3ccccc3)c(Cn3ccc(C(F)(F)F)n3)c2)c1C
InChIInChI=1S/C26H22F3N5O/c1-17-18(2)35-32-24(17)34-13-6-12-30-25(34)20-9-10-22(19-7-4-3-5-8-19)21(15-20)16-33-14-11-23(31-33)26(27,28)29/h3-15,25H,16H2,1-2H3
InChIKeyCUSLHSBNNZTWDE-UHFFFAOYSA-N
MW477.49 g/mol
LogP6.33
Rot. Bonds5

About 4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole

4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole (PubChem CID 154504066) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is 4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole.

Molecular Properties

Compound Name4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole
PubChem CID154504066
Molecular FormulaC26H22F3N5O
Molecular Weight477.49 g/mol
Exact Mass477.18
IUPAC Name4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole
SMILESCc1onc(N2C=CC=NC2c2ccc(-c3ccccc3)c(Cn3ccc(C(F)(F)F)n3)c2)c1C
InChIInChI=1S/C26H22F3N5O/c1-17-18(2)35-32-24(17)34-13-6-12-30-25(34)20-9-10-22(19-7-4-3-5-8-19)21(15-20)16-33-14-11-23(31-33)26(27,28)29/h3-15,25H,16H2,1-2H3
InChIKeyCUSLHSBNNZTWDE-UHFFFAOYSA-N
XLogP6.33
TPSA59.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole?
The IUPAC name of 4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole (CID 154504066) is 4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole.
What is the SMILES notation for 4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole?
The canonical SMILES for 4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole is Cc1onc(N2C=CC=NC2c2ccc(-c3ccccc3)c(Cn3ccc(C(F)(F)F)n3)c2)c1C.
What is the InChIKey of 4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole?
The InChIKey is CUSLHSBNNZTWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O/c1-17-18(2)35-32-24(17)34-13-6-12-30-25(34)20-9-10-22(19-7-4-3-5-8-19)21(15-20)16-33-14-11-23(31-33)26(27,28)29/h3-15,25H,16H2,1-2H3.
What are the key properties of 4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole?
4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole has a molecular weight of 477.49 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-[2-[4-phenyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2H-pyrimidin-1-yl]-1,2-oxazole is sourced from PubChem (CID 154504066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).