4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol

C29H36F3N3O3 — CID 59296368

IUPAC4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILES[C-]#[N+]c1ccc(N2CCC(O)(CCOc3ccc(CN4C[C@@H](C)O[C@@H](C)C4)cc3C)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H36F3N3O3/c1-20-15-23(19-34-17-21(2)38-22(3)18-34)5-8-27(20)37-14-11-28(36)9-12-35(13-10-28)24-6-7-26(33-4)25(16-24)29(30,31)32/h5-8,15-16,21-22,36H,9-14,17-19H2,1-3H3/t21-,22+
InChIKeyXPYWWLIAAKVSNU-SZPZYZBQSA-N
MW531.62 g/mol
LogP5.97
Rot. Bonds7

About 4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol

4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 59296368) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID59296368
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Name4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILES[C-]#[N+]c1ccc(N2CCC(O)(CCOc3ccc(CN4C[C@@H](C)O[C@@H](C)C4)cc3C)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H36F3N3O3/c1-20-15-23(19-34-17-21(2)38-22(3)18-34)5-8-27(20)37-14-11-28(36)9-12-35(13-10-28)24-6-7-26(33-4)25(16-24)29(30,31)32/h5-8,15-16,21-22,36H,9-14,17-19H2,1-3H3/t21-,22+
InChIKeyXPYWWLIAAKVSNU-SZPZYZBQSA-N
XLogP5.97
TPSA49.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol with MolForge

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Related Compounds

1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol
CID 59296371
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296414
N-[5-[4-hydroxy-4-(2-piperazin-1-ylethyl)piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 169319753
4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 169319855
4-[4-[2-(3-amino-4-cyclohexyl-2-methylphenoxy)ethyl]-4-hydroxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 174645778
(3R)-1-[(3-methyl-4-propoxyphenyl)methyl]piperidin-3-ol
CID 167875684
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759
1-[[3-methyl-4-[[5-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930339
(2R,6S)-4-[2-(4-bromo-2-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 888409
(2R,6R)-4-[2-(4-bromo-2-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 888410
4-[2-(4-bromo-2-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 2936182
N-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]azetidine-3-carboxamide
CID 167870587

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 59296368) is 4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol is [C-]#[N+]c1ccc(N2CCC(O)(CCOc3ccc(CN4C[C@@H](C)O[C@@H](C)C4)cc3C)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is XPYWWLIAAKVSNU-SZPZYZBQSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-20-15-23(19-34-17-21(2)38-22(3)18-34)5-8-27(20)37-14-11-28(36)9-12-35(13-10-28)24-6-7-26(33-4)25(16-24)29(30,31)32/h5-8,15-16,21-22,36H,9-14,17-19H2,1-3H3/t21-,22+.
What are the key properties of 4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol?
4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 531.62 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 59296368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).