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

C23H19F4N3O3 — CID 155059165

IUPAC(4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12
InChIInChI=1S/C23H19F4N3O3/c1-2-19-20(14-7-16(23(25,26)27)9-17(24)8-14)33-22(32)30(19)21(31)29-12-15-11-28-10-13-5-3-4-6-18(13)15/h3-11,19-20H,2,12H2,1H3,(H,29,31)/t19-,20+/m0/s1
InChIKeyLNJXPXLUTZHLSM-VQTJNVASSA-N
MW461.42 g/mol
LogP5.57
Rot. Bonds4

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

(4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 155059165) has the molecular formula C23H19F4N3O3 and a molecular weight of 461.42 g/mol. Its IUPAC name is (4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID155059165
Molecular FormulaC23H19F4N3O3
Molecular Weight461.42 g/mol
Exact Mass461.14
IUPAC Name(4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12
InChIInChI=1S/C23H19F4N3O3/c1-2-19-20(14-7-16(23(25,26)27)9-17(24)8-14)33-22(32)30(19)21(31)29-12-15-11-28-10-13-5-3-4-6-18(13)15/h3-11,19-20H,2,12H2,1H3,(H,29,31)/t19-,20+/m0/s1
InChIKeyLNJXPXLUTZHLSM-VQTJNVASSA-N
XLogP5.57
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 129273464
6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide
CID 129249035
(5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide
CID 129273665
(5R,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide
CID 161153892
(5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide
CID 161214330
(4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-N-(1,6-naphthyridin-8-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 157075836
(4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one
CID 163658927
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one
CID 118797938
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-N-(1,6-naphthyridin-8-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-4-methyl-3-[3-(2-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxamide;methane
CID 157075834
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 129249018
(4S,5S)-4-(hydroxymethyl)-5-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-N-[(1-methyl-2H-1,6-naphthyridin-8-yl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide
CID 145335568
(4S,5R)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-N-[[2-(2-hydroxyethylamino)-3-pyridinyl]methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 129273428

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 155059165) is (4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is CC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12.
What is the InChIKey of (4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is LNJXPXLUTZHLSM-VQTJNVASSA-N. The full InChI is InChI=1S/C23H19F4N3O3/c1-2-19-20(14-7-16(23(25,26)27)9-17(24)8-14)33-22(32)30(19)21(31)29-12-15-11-28-10-13-5-3-4-6-18(13)15/h3-11,19-20H,2,12H2,1H3,(H,29,31)/t19-,20+/m0/s1.
What are the key properties of (4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 461.42 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 155059165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).