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

C44H35Cl6F12NO5 — CID 161497779

IUPAC3-[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
SMILESCCC(=O)CCc1ccc(CCC(O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.CCC(=O)CCc1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
InChIInChI=1S/C22H16Cl3F6NO3.C22H19Cl3F6O2/c1-2-14(33)6-4-11-3-5-13(9-15(11)21(26,27)28)32-10-20(22(29,30)31,35-19(32)34)12-7-16(23)18(25)17(24)8-12;1-2-15(32)6-5-13-4-3-12(9-16(13)21(26,27)28)7-8-20(33,22(29,30)31)14-10-17(23)19(25)18(24)11-14/h3,5,7-9H,2,4,6,10H2,1H3;3-4,9-11,33H,2,5-8H2,1H3
InChIKeyWGLBFZOADWXZAV-UHFFFAOYSA-N
MW1098.46 g/mol
LogP15.95
Rot. Bonds14

About 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

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 (PubChem CID 161497779) has the molecular formula C44H35Cl6F12NO5 and a molecular weight of 1098.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID161497779
Molecular FormulaC44H35Cl6F12NO5
Molecular Weight1098.46 g/mol
Exact Mass1095.05
IUPAC Name3-[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
SMILESCCC(=O)CCc1ccc(CCC(O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.CCC(=O)CCc1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
InChIInChI=1S/C22H16Cl3F6NO3.C22H19Cl3F6O2/c1-2-14(33)6-4-11-3-5-13(9-15(11)21(26,27)28)32-10-20(22(29,30)31,35-19(32)34)12-7-16(23)18(25)17(24)8-12;1-2-15(32)6-5-13-4-3-12(9-16(13)21(26,27)28)7-8-20(33,22(29,30)31)14-10-17(23)19(25)18(24)11-14/h3,5,7-9H,2,4,6,10H2,1H3;3-4,9-11,33H,2,5-8H2,1H3
InChIKeyWGLBFZOADWXZAV-UHFFFAOYSA-N
XLogP15.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.46
LogP ≤ 515.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)CCc1ccc(CCC(O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.CCC(=O)CCc1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is WGLBFZOADWXZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3F6NO3.C22H19Cl3F6O2/c1-2-14(33)6-4-11-3-5-13(9-15(11)21(26,27)28)32-10-20(22(29,30)31,35-19(32)34)12-7-16(23)18(25)17(24)8-12;1-2-15(32)6-5-13-4-3-12(9-16(13)21(26,27)28)7-8-20(33,22(29,30)31)14-10-17(23)19(25)18(24)11-14/h3,5,7-9H,2,4,6,10H2,1H3;3-4,9-11,33H,2,5-8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1098.46 g/mol, XLogP of 15.95, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161497779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).