3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C27H24F5NO2 — CID 90322370

IUPAC3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc(C2CN(Cc3cc(C)ccc3-c3cc(C(F)F)ccc3C)C(=O)O2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H24F5NO2/c1-15-4-7-22(23-12-18(25(28)29)6-5-17(23)3)20(8-15)13-33-14-24(35-26(33)34)19-9-16(2)10-21(11-19)27(30,31)32/h4-12,24-25H,13-14H2,1-3H3
InChIKeyYKXNGRFMPDVUED-UHFFFAOYSA-N
MW489.48 g/mol
LogP7.93
Rot. Bonds5

About 3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 90322370) has the molecular formula C27H24F5NO2 and a molecular weight of 489.48 g/mol. Its IUPAC name is 3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID90322370
Molecular FormulaC27H24F5NO2
Molecular Weight489.48 g/mol
Exact Mass489.17
IUPAC Name3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc(C2CN(Cc3cc(C)ccc3-c3cc(C(F)F)ccc3C)C(=O)O2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H24F5NO2/c1-15-4-7-22(23-12-18(25(28)29)6-5-17(23)3)20(8-15)13-33-14-24(35-26(33)34)19-9-16(2)10-21(11-19)27(30,31)32/h4-12,24-25H,13-14H2,1-3H3
InChIKeyYKXNGRFMPDVUED-UHFFFAOYSA-N
XLogP7.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 90322370) is 3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc(C2CN(Cc3cc(C)ccc3-c3cc(C(F)F)ccc3C)C(=O)O2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is YKXNGRFMPDVUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5NO2/c1-15-4-7-22(23-12-18(25(28)29)6-5-17(23)3)20(8-15)13-33-14-24(35-26(33)34)19-9-16(2)10-21(11-19)27(30,31)32/h4-12,24-25H,13-14H2,1-3H3.
What are the key properties of 3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 489.48 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-(difluoromethyl)-2-methylphenyl]-5-methylphenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90322370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).