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

C23H16ClF4N5O3 — CID 135121131

IUPAC3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(CC3CC(c4cccc(F)c4)NNC3=O)c2=O)c1
InChIInChI=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)
InChIKeyBDQDJOZMLFRKCG-UHFFFAOYSA-N
MW521.86 g/mol
LogP4.10
Rot. Bonds5

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 Name3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
PubChem CID135121131
Molecular FormulaC23H16ClF4N5O3
Molecular Weight521.86 g/mol
Exact Mass521.09
IUPAC Name3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(CC3CC(c4cccc(F)c4)NNC3=O)c2=O)c1
InChIInChI=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)
InChIKeyBDQDJOZMLFRKCG-UHFFFAOYSA-N
XLogP4.10
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.86
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-5-[1-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86578689
3-chloro-5-[1-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 90091953
3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 123433153
3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86579017
3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 73442900
3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121125
3-chloro-5-[1-[[6-(difluoromethyl)-3-methoxy-1,2-dihydropyridazin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 144606174
3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 135121173
3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 166979887

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).