(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

C23H18F4N2O3 — CID 129273422

IUPAC(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C23H18F4N2O3/c1-13-20(16-9-17(23(25,26)27)11-18(24)10-16)32-22(31)29(13)21(30)28-12-15-7-4-6-14-5-2-3-8-19(14)15/h2-11,13,20H,12H2,1H3,(H,28,30)/t13-,20-/m0/s1
InChIKeyXFYXZHIHMYKOJP-RBZFPXEDSA-N
MW446.40 g/mol
LogP5.79
Rot. Bonds3

About (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129273422) has the molecular formula C23H18F4N2O3 and a molecular weight of 446.40 g/mol. Its IUPAC name is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129273422
Molecular FormulaC23H18F4N2O3
Molecular Weight446.40 g/mol
Exact Mass446.13
IUPAC Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C23H18F4N2O3/c1-13-20(16-9-17(23(25,26)27)11-18(24)10-16)32-22(31)29(13)21(30)28-12-15-7-4-6-14-5-2-3-8-19(14)15/h2-11,13,20H,12H2,1H3,(H,28,30)/t13-,20-/m0/s1
InChIKeyXFYXZHIHMYKOJP-RBZFPXEDSA-N
XLogP5.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129273422) is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is C[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2ccccc12.
What is the InChIKey of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is XFYXZHIHMYKOJP-RBZFPXEDSA-N. The full InChI is InChI=1S/C23H18F4N2O3/c1-13-20(16-9-17(23(25,26)27)11-18(24)10-16)32-22(31)29(13)21(30)28-12-15-7-4-6-14-5-2-3-8-19(14)15/h2-11,13,20H,12H2,1H3,(H,28,30)/t13-,20-/m0/s1.
What are the key properties of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 446.40 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).