ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate

About ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate

ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate (PubChem CID 162583360) has the molecular formula C25H24F9N3O4 and a molecular weight of 601.47 g/mol. Its IUPAC name is ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate.

Molecular Properties

Compound Name	ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate
PubChem CID	162583360
Molecular Formula	C25H24F9N3O4
Molecular Weight	601.47 g/mol
Exact Mass	601.16
IUPAC Name	ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate
SMILES	CCOC(=O)N(CC)c1ccc(NC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChI	InChI=1S/C25H24F9N3O4/c1-4-36(21(38)40-5-2)19-7-6-18(35-25(32,33)34)10-15(19)12-37-13(3)20(41-22(37)39)14-8-16(23(26,27)28)11-17(9-14)24(29,30)31/h6-11,13,20,35H,4-5,12H2,1-3H3/t13-,20-/m0/s1
InChIKey	KOZLNGSGLUPDNG-RBZFPXEDSA-N
XLogP	7.72
TPSA	71.11 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.47
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate?

The IUPAC name of ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate (CID 162583360) is ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate.

What is the SMILES notation for ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate?

The canonical SMILES for ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate is CCOC(=O)N(CC)c1ccc(NC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate?

The InChIKey is KOZLNGSGLUPDNG-RBZFPXEDSA-N. The full InChI is InChI=1S/C25H24F9N3O4/c1-4-36(21(38)40-5-2)19-7-6-18(35-25(32,33)34)10-15(19)12-37-13(3)20(41-22(37)39)14-8-16(23(26,27)28)11-17(9-14)24(29,30)31/h6-11,13,20,35H,4-5,12H2,1-3H3/t13-,20-/m0/s1.

What are the key properties of ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate?

ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate has a molecular weight of 601.47 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate is sourced from PubChem (CID 162583360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).