(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide

C23H28F3N3O6S — CID 24954068

IUPAC(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
SMILESC[C@@H]1CN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)C[C@H](C)O1
InChIInChI=1S/C23H28F3N3O6S/c1-15-12-28(13-16(2)34-15)21(22(30)27-31)14-29(36(3,32)33)18-6-10-20(11-7-18)35-19-8-4-17(5-9-19)23(24,25)26/h4-11,15-16,21,31H,12-14H2,1-3H3,(H,27,30)/t15-,16+,21-/m0/s1
InChIKeyOOPDBSPAOGDGKV-MRUHUIDDSA-N
MW531.55 g/mol
LogP3.25
Rot. Bonds8

About (2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide

(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide (PubChem CID 24954068) has the molecular formula C23H28F3N3O6S and a molecular weight of 531.55 g/mol. Its IUPAC name is (2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
PubChem CID24954068
Molecular FormulaC23H28F3N3O6S
Molecular Weight531.55 g/mol
Exact Mass531.17
IUPAC Name(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
SMILESC[C@@H]1CN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)C[C@H](C)O1
InChIInChI=1S/C23H28F3N3O6S/c1-15-12-28(13-16(2)34-15)21(22(30)27-31)14-29(36(3,32)33)18-6-10-20(11-7-18)35-19-8-4-17(5-9-19)23(24,25)26/h4-11,15-16,21,31H,12-14H2,1-3H3,(H,27,30)/t15-,16+,21-/m0/s1
InChIKeyOOPDBSPAOGDGKV-MRUHUIDDSA-N
XLogP3.25
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The IUPAC name of (2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide (CID 24954068) is (2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide.
What is the SMILES notation for (2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The canonical SMILES for (2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide is C[C@@H]1CN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)C[C@H](C)O1.
What is the InChIKey of (2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The InChIKey is OOPDBSPAOGDGKV-MRUHUIDDSA-N. The full InChI is InChI=1S/C23H28F3N3O6S/c1-15-12-28(13-16(2)34-15)21(22(30)27-31)14-29(36(3,32)33)18-6-10-20(11-7-18)35-19-8-4-17(5-9-19)23(24,25)26/h4-11,15-16,21,31H,12-14H2,1-3H3,(H,27,30)/t15-,16+,21-/m0/s1.
What are the key properties of (2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide has a molecular weight of 531.55 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide is sourced from PubChem (CID 24954068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).