4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C26H25BrF3N5O — CID 24960231

IUPAC4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)ncc1Br
InChIInChI=1S/C26H25BrF3N5O/c1-16-10-19(13-31)11-17(2)23(16)36-24-22(27)14-32-25(34-24)33-21-6-8-35(9-7-21)15-18-4-3-5-20(12-18)26(28,29)30/h3-5,10-12,14,21H,6-9,15H2,1-2H3,(H,32,33,34)
InChIKeyZTAVIVBBXZLJDI-UHFFFAOYSA-N
MW560.42 g/mol
LogP6.62
Rot. Bonds6

About 4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 24960231) has the molecular formula C26H25BrF3N5O and a molecular weight of 560.42 g/mol. Its IUPAC name is 4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID24960231
Molecular FormulaC26H25BrF3N5O
Molecular Weight560.42 g/mol
Exact Mass559.12
IUPAC Name4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)ncc1Br
InChIInChI=1S/C26H25BrF3N5O/c1-16-10-19(13-31)11-17(2)23(16)36-24-22(27)14-32-25(34-24)33-21-6-8-35(9-7-21)15-18-4-3-5-20(12-18)26(28,29)30/h3-5,10-12,14,21H,6-9,15H2,1-2H3,(H,32,33,34)
InChIKeyZTAVIVBBXZLJDI-UHFFFAOYSA-N
XLogP6.62
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.42
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 24960231) is 4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)ncc1Br.
What is the InChIKey of 4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is ZTAVIVBBXZLJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrF3N5O/c1-16-10-19(13-31)11-17(2)23(16)36-24-22(27)14-32-25(34-24)33-21-6-8-35(9-7-21)15-18-4-3-5-20(12-18)26(28,29)30/h3-5,10-12,14,21H,6-9,15H2,1-2H3,(H,32,33,34).
What are the key properties of 4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 560.42 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 24960231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).