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

C23H16F5N5O3 — CID 135121182

IUPAC2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESN#Cc1cccc(Oc2c(C(F)(F)F)ncn(CC3CC(c4ccc(F)cc4)C(=O)NN3)c2=O)c1F
InChIInChI=1S/C23H16F5N5O3/c24-14-6-4-12(5-7-14)16-8-15(31-32-21(16)34)10-33-11-30-20(23(26,27)28)19(22(33)35)36-17-3-1-2-13(9-29)18(17)25/h1-7,11,15-16,31H,8,10H2,(H,32,34)
InChIKeyRWOTTWHZOGXBKU-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.38
Rot. Bonds5

About 2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 135121182) has the molecular formula C23H16F5N5O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
PubChem CID135121182
Molecular FormulaC23H16F5N5O3
Molecular Weight505.40 g/mol
Exact Mass505.12
IUPAC Name2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESN#Cc1cccc(Oc2c(C(F)(F)F)ncn(CC3CC(c4ccc(F)cc4)C(=O)NN3)c2=O)c1F
InChIInChI=1S/C23H16F5N5O3/c24-14-6-4-12(5-7-14)16-8-15(31-32-21(16)34)10-33-11-30-20(23(26,27)28)19(22(33)35)36-17-3-1-2-13(9-29)18(17)25/h1-7,11,15-16,31H,8,10H2,(H,32,34)
InChIKeyRWOTTWHZOGXBKU-UHFFFAOYSA-N
XLogP3.38
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile
CID 86578636
3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121131
3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile
CID 166980009
2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 142795270
2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121037
3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 130421955
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-[1-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86578689
3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 130436030
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
2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 156903786
2-fluoro-3-(methoxymethoxy)benzonitrile
CID 142496816

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 135121182) is 2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is N#Cc1cccc(Oc2c(C(F)(F)F)ncn(CC3CC(c4ccc(F)cc4)C(=O)NN3)c2=O)c1F.
What is the InChIKey of 2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The InChIKey is RWOTTWHZOGXBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5O3/c24-14-6-4-12(5-7-14)16-8-15(31-32-21(16)34)10-33-11-30-20(23(26,27)28)19(22(33)35)36-17-3-1-2-13(9-29)18(17)25/h1-7,11,15-16,31H,8,10H2,(H,32,34).
What are the key properties of 2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 505.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 135121182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).