4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

C18H7Cl3F6N2O2 — CID 87320494

IUPAC4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
InChIInChI=1S/C18H7Cl3F6N2O2/c19-12-3-9(4-13(20)14(12)21)16(18(25,26)27)7-29(15(30)31-16)10-2-1-8(6-28)11(5-10)17(22,23)24/h1-5H,7H2
InChIKeyXJXOAXDZJGUVGZ-UHFFFAOYSA-N
MW503.61 g/mol
LogP6.95
Rot. Bonds2

About 4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 87320494) has the molecular formula C18H7Cl3F6N2O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID87320494
Molecular FormulaC18H7Cl3F6N2O2
Molecular Weight503.61 g/mol
Exact Mass501.95
IUPAC Name4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
InChIInChI=1S/C18H7Cl3F6N2O2/c19-12-3-9(4-13(20)14(12)21)16(18(25,26)27)7-29(15(30)31-16)10-2-1-8(6-28)11(5-10)17(22,23)24/h1-5H,7H2
InChIKeyXJXOAXDZJGUVGZ-UHFFFAOYSA-N
XLogP6.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 161497780
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 58319551
3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one;1-[4-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butyl]-2-(trifluoromethyl)phenyl]pentan-3-one
CID 161497779
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(3aR,5S,6S,7aS)-5-chloro-6-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10237899
4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58855867
4-[(3aS,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58746084
4-(4,7-dimethyl-1-methylidene-3-oxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 142266849

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 87320494) is 4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F.
What is the InChIKey of 4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XJXOAXDZJGUVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7Cl3F6N2O2/c19-12-3-9(4-13(20)14(12)21)16(18(25,26)27)7-29(15(30)31-16)10-2-1-8(6-28)11(5-10)17(22,23)24/h1-5H,7H2.
What are the key properties of 4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 503.61 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87320494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).