N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide

C25H28F2N2O4 — CID 129458138

IUPACN-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
SMILESCC(=O)N[C@@](F)(Cc1ccccc1)C(=O)N1CCC[C@]2(C[C@@H](Oc3cccc(F)c3)CO2)C1
InChIInChI=1S/C25H28F2N2O4/c1-18(30)28-25(27,14-19-7-3-2-4-8-19)23(31)29-12-6-11-24(17-29)15-22(16-32-24)33-21-10-5-9-20(26)13-21/h2-5,7-10,13,22H,6,11-12,14-17H2,1H3,(H,28,30)/t22-,24+,25+/m1/s1
InChIKeySBUUBEOUCSEOTD-VJTSUQJLSA-N
MW458.51 g/mol
LogP3.40
Rot. Bonds6

About N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide

N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (PubChem CID 129458138) has the molecular formula C25H28F2N2O4 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
PubChem CID129458138
Molecular FormulaC25H28F2N2O4
Molecular Weight458.51 g/mol
Exact Mass458.20
IUPAC NameN-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
SMILESCC(=O)N[C@@](F)(Cc1ccccc1)C(=O)N1CCC[C@]2(C[C@@H](Oc3cccc(F)c3)CO2)C1
InChIInChI=1S/C25H28F2N2O4/c1-18(30)28-25(27,14-19-7-3-2-4-8-19)23(31)29-12-6-11-24(17-29)15-22(16-32-24)33-21-10-5-9-20(26)13-21/h2-5,7-10,13,22H,6,11-12,14-17H2,1H3,(H,28,30)/t22-,24+,25+/m1/s1
InChIKeySBUUBEOUCSEOTD-VJTSUQJLSA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The IUPAC name of N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (CID 129458138) is N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is CC(=O)N[C@@](F)(Cc1ccccc1)C(=O)N1CCC[C@]2(C[C@@H](Oc3cccc(F)c3)CO2)C1.
What is the InChIKey of N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The InChIKey is SBUUBEOUCSEOTD-VJTSUQJLSA-N. The full InChI is InChI=1S/C25H28F2N2O4/c1-18(30)28-25(27,14-19-7-3-2-4-8-19)23(31)29-12-6-11-24(17-29)15-22(16-32-24)33-21-10-5-9-20(26)13-21/h2-5,7-10,13,22H,6,11-12,14-17H2,1H3,(H,28,30)/t22-,24+,25+/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide has a molecular weight of 458.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 129458138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).