N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide

C15H22FN3O3 — CID 71316848

IUPACN-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2ccc(NC[C@@H](O)CNC(C)=O)cc2F)C1([2H])[2H]
InChIInChI=1S/C15H22FN3O3/c1-11(20)17-9-13(21)10-18-12-2-3-15(14(16)8-12)19-4-6-22-7-5-19/h2-3,8,13,18,21H,4-7,9-10H2,1H3,(H,17,20)/t13-/m0/s1/i4D2,5D2,6D2,7D2
InChIKeyVKPSVASMDWRRJS-LSSZDJLLSA-N
MW319.41 g/mol
LogP0.57
Rot. Bonds6

About N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide

N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide (PubChem CID 71316848) has the molecular formula C15H22FN3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide
PubChem CID71316848
Molecular FormulaC15H22FN3O3
Molecular Weight319.41 g/mol
Exact Mass319.21
IUPAC NameN-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2ccc(NC[C@@H](O)CNC(C)=O)cc2F)C1([2H])[2H]
InChIInChI=1S/C15H22FN3O3/c1-11(20)17-9-13(21)10-18-12-2-3-15(14(16)8-12)19-4-6-22-7-5-19/h2-3,8,13,18,21H,4-7,9-10H2,1H3,(H,17,20)/t13-/m0/s1/i4D2,5D2,6D2,7D2
InChIKeyVKPSVASMDWRRJS-LSSZDJLLSA-N
XLogP0.57
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide?
The IUPAC name of N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide (CID 71316848) is N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide.
What is the SMILES notation for N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide?
The canonical SMILES for N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide is [2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2ccc(NC[C@@H](O)CNC(C)=O)cc2F)C1([2H])[2H].
What is the InChIKey of N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide?
The InChIKey is VKPSVASMDWRRJS-LSSZDJLLSA-N. The full InChI is InChI=1S/C15H22FN3O3/c1-11(20)17-9-13(21)10-18-12-2-3-15(14(16)8-12)19-4-6-22-7-5-19/h2-3,8,13,18,21H,4-7,9-10H2,1H3,(H,17,20)/t13-/m0/s1/i4D2,5D2,6D2,7D2.
What are the key properties of N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide?
N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide has a molecular weight of 319.41 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide is sourced from PubChem (CID 71316848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).