3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C₂₃H₁₆ClF₄N₅O₃ — CID 135121131

About 3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 135121131) has the molecular formula C₂₃H₁₆ClF₄N₅O₃ and a molecular weight of 521.86 g/mol. Its IUPAC name is 3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• PubChem CID: 135121131
• Molecular Formula: C₂₃H₁₆ClF₄N₅O₃
• Molecular Weight: 521.86 g/mol
• Exact Mass: 521.09
• IUPAC Name: 3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• SMILES: N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(CC3CC(c4cccc(F)c4)NNC3=O)c2=O)c1
• InChI: InChI=1S/C23H16ClF4N5O3/c24-15-4-12(9-29)5-17(8-15)36-19-20(23(26,27)28)30-11-33(22(19)35)10-14-7-18(31-32-21(14)34)13-2-1-3-16(25)6-13/h1-6,8,11,14,18,31H,7,10H2,(H,32,34)
• InChIKey: BDQDJOZMLFRKCG-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 109.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.86
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The IUPAC name of 3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 135121131) is 3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

What is the SMILES notation for 3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The canonical SMILES for 3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(CC3CC(c4cccc(F)c4)NNC3=O)c2=O)c1.

What is the InChIKey of 3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The InChIKey is BDQDJOZMLFRKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N5O3/c24-15-4-12(9-29)5-17(8-15)36-19-20(23(26,27)28)30-11-33(22(19)35)10-14-7-18(31-32-21(14)34)13-2-1-3-16(25)6-13/h1-6,8,11,14,18,31H,7,10H2,(H,32,34).

What are the key properties of 3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 521.86 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 135121131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135121131 — identifiers, structure, computed properties (public domain)

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