5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

C21H15Cl2F6NO3 — CID 58319557

IUPAC5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
InChIInChI=1S/C21H15Cl2F6NO3/c1-11(31)2-3-12-4-5-16(9-17(12)20(24,25)26)30-10-19(21(27,28)29,33-18(30)32)13-6-14(22)8-15(23)7-13/h4-9H,2-3,10H2,1H3
InChIKeyXAVQMBQBPZAYRU-UHFFFAOYSA-N
MW514.25 g/mol
LogP6.95
Rot. Bonds5

About 5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 58319557) has the molecular formula C21H15Cl2F6NO3 and a molecular weight of 514.25 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
PubChem CID58319557
Molecular FormulaC21H15Cl2F6NO3
Molecular Weight514.25 g/mol
Exact Mass513.03
IUPAC Name5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
InChIInChI=1S/C21H15Cl2F6NO3/c1-11(31)2-3-12-4-5-16(9-17(12)20(24,25)26)30-10-19(21(27,28)29,33-18(30)32)13-6-14(22)8-15(23)7-13/h4-9H,2-3,10H2,1H3
InChIKeyXAVQMBQBPZAYRU-UHFFFAOYSA-N
XLogP6.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.25
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 58319541
CID 58319541
CID 58319542
CID 58319542
CID 58319551
CID 58319551
CID 58319555
CID 58319555
CID 58319566
CID 58319566
CID 58498013
CID 58498013
CID 58498026
CID 58498026
CID 58498041
CID 58498041
CID 66559267
CID 66559267
CID 67217963
CID 67217963
CID 70979523
CID 70979523
CID 71466072
CID 71466072

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one (CID 58319557) is 5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one is CC(=O)CCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is XAVQMBQBPZAYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F6NO3/c1-11(31)2-3-12-4-5-16(9-17(12)20(24,25)26)30-10-19(21(27,28)29,33-18(30)32)13-6-14(22)8-15(23)7-13/h4-9H,2-3,10H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 514.25 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-[4-(3-oxobutyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 58319557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).