2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile

C25H19ClF3N5O2S — CID 67774980

About 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile

2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile (PubChem CID 67774980) has the molecular formula C25H19ClF3N5O2S and a molecular weight of 545.97 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile
• PubChem CID: 67774980
• Molecular Formula: C25H19ClF3N5O2S
• Molecular Weight: 545.97 g/mol
• Exact Mass: 545.09
• IUPAC Name: 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile
• SMILES: Cn1cc(Cc2cnc(SCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)c(C#N)c3)[nH]c2=O)cn1
• InChI: InChI=1S/C25H19ClF3N5O2S/c1-34-14-16(12-32-34)9-18-13-31-24(33-23(18)35)37-7-6-15-2-5-22(17(8-15)11-30)36-19-3-4-21(26)20(10-19)25(27,28)29/h2-5,8,10,12-14H,6-7,9H2,1H3,(H,31,33,35)
• InChIKey: ZAHMJVPUCSDKDI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.97
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile?

The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile (CID 67774980) is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile.

What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile?

The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile is Cn1cc(Cc2cnc(SCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)c(C#N)c3)[nH]c2=O)cn1.

What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile?

The InChIKey is ZAHMJVPUCSDKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O2S/c1-34-14-16(12-32-34)9-18-13-31-24(33-23(18)35)37-7-6-15-2-5-22(17(8-15)11-30)36-19-3-4-21(26)20(10-19)25(27,28)29/h2-5,8,10,12-14H,6-7,9H2,1H3,(H,31,33,35).

What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile?

2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile has a molecular weight of 545.97 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile is sourced from PubChem (CID 67774980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).