2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

C32H34FN5O3 — CID 86644044

About 2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 86644044) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is 2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
• PubChem CID: 86644044
• Molecular Formula: C32H34FN5O3
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.26
• IUPAC Name: 2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(OCC3(CF)CO3)CC2)c2ncnn12
• InChI: InChI=1S/C32H34FN5O3/c1-2-5-29-28(16-22-8-10-23(11-9-22)27-7-4-3-6-24(27)17-34)30(39)37(31-35-21-36-38(29)31)25-12-14-26(15-13-25)40-19-32(18-33)20-41-32/h3-4,6-11,21,25-26H,2,5,12-16,18-20H2,1H3
• InChIKey: BPYSAXIDUZAZGX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 97.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 86644044) is 2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(OCC3(CF)CO3)CC2)c2ncnn12.

What is the InChIKey of 2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

The InChIKey is BPYSAXIDUZAZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-2-5-29-28(16-22-8-10-23(11-9-22)27-7-4-3-6-24(27)17-34)30(39)37(31-35-21-36-38(29)31)25-12-14-26(15-13-25)40-19-32(18-33)20-41-32/h3-4,6-11,21,25-26H,2,5,12-16,18-20H2,1H3.

What are the key properties of 2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 555.65 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 86644044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).