5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

C23H20Cl2F3NO3S — CID 58498026

IUPAC5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESCc1cc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)CC1(C)CSC1
InChIInChI=1S/C23H20Cl2F3NO3S/c1-13-5-17(3-4-18(13)19(30)9-21(2)11-33-12-21)29-10-22(23(26,27)28,32-20(29)31)14-6-15(24)8-16(25)7-14/h3-8H,9-12H2,1-2H3
InChIKeyMAXVEMUFGMUAAL-UHFFFAOYSA-N
MW518.38 g/mol
LogP7.04
Rot. Bonds5

About 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 58498026) has the molecular formula C23H20Cl2F3NO3S and a molecular weight of 518.38 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
PubChem CID58498026
Molecular FormulaC23H20Cl2F3NO3S
Molecular Weight518.38 g/mol
Exact Mass517.05
IUPAC Name5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESCc1cc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)CC1(C)CSC1
InChIInChI=1S/C23H20Cl2F3NO3S/c1-13-5-17(3-4-18(13)19(30)9-21(2)11-33-12-21)29-10-22(23(26,27)28,32-20(29)31)14-6-15(24)8-16(25)7-14/h3-8H,9-12H2,1-2H3
InChIKeyMAXVEMUFGMUAAL-UHFFFAOYSA-N
XLogP7.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one (CID 58498026) is 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one is Cc1cc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)CC1(C)CSC1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is MAXVEMUFGMUAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3NO3S/c1-13-5-17(3-4-18(13)19(30)9-21(2)11-33-12-21)29-10-22(23(26,27)28,32-20(29)31)14-6-15(24)8-16(25)7-14/h3-8H,9-12H2,1-2H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 518.38 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(3-methylthietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 58498026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).