(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one

C25H22F3NO3 — CID 166785070

IUPAC(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(C(=O)CCc3cccc4ccccc34)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3NO3/c1-15-12-19(14-20(13-15)25(26,27)28)23-16(2)29(24(31)32-23)22(30)11-10-18-8-5-7-17-6-3-4-9-21(17)18/h3-9,12-14,16,23H,10-11H2,1-2H3/t16-,23-/m0/s1
InChIKeyXJSGYXHWHFHAHK-HJPURHCSSA-N
MW441.45 g/mol
LogP6.21
Rot. Bonds4

About (4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one

(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one (PubChem CID 166785070) has the molecular formula C25H22F3NO3 and a molecular weight of 441.45 g/mol. Its IUPAC name is (4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one
PubChem CID166785070
Molecular FormulaC25H22F3NO3
Molecular Weight441.45 g/mol
Exact Mass441.16
IUPAC Name(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(C(=O)CCc3cccc4ccccc34)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3NO3/c1-15-12-19(14-20(13-15)25(26,27)28)23-16(2)29(24(31)32-23)22(30)11-10-18-8-5-7-17-6-3-4-9-21(17)18/h3-9,12-14,16,23H,10-11H2,1-2H3/t16-,23-/m0/s1
InChIKeyXJSGYXHWHFHAHK-HJPURHCSSA-N
XLogP6.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one (CID 166785070) is (4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(C(=O)CCc3cccc4ccccc34)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one?
The InChIKey is XJSGYXHWHFHAHK-HJPURHCSSA-N. The full InChI is InChI=1S/C25H22F3NO3/c1-15-12-19(14-20(13-15)25(26,27)28)23-16(2)29(24(31)32-23)22(30)11-10-18-8-5-7-17-6-3-4-9-21(17)18/h3-9,12-14,16,23H,10-11H2,1-2H3/t16-,23-/m0/s1.
What are the key properties of (4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one?
(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one has a molecular weight of 441.45 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 166785070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).