2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide

C20H27F3N2O3 — CID 157011023

IUPAC2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
SMILESCCOCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(CCC(F)(F)F)C[C@H]2O
InChIInChI=1S/C20H27F3N2O3/c1-2-28-12-17(27)24-10-15-18(14-6-4-3-5-7-14)19(15)13-25(11-16(19)26)9-8-20(21,22)23/h3-7,15-16,18,26H,2,8-13H2,1H3,(H,24,27)/t15-,16-,18-,19-/m1/s1
InChIKeyMKXKJJDHNHNOLY-PSBWJHGTSA-N
MW400.44 g/mol
LogP2.17
Rot. Bonds8

About 2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide

2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide (PubChem CID 157011023) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide.

Molecular Properties

Compound Name2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
PubChem CID157011023
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
SMILESCCOCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(CCC(F)(F)F)C[C@H]2O
InChIInChI=1S/C20H27F3N2O3/c1-2-28-12-17(27)24-10-15-18(14-6-4-3-5-7-14)19(15)13-25(11-16(19)26)9-8-20(21,22)23/h3-7,15-16,18,26H,2,8-13H2,1H3,(H,24,27)/t15-,16-,18-,19-/m1/s1
InChIKeyMKXKJJDHNHNOLY-PSBWJHGTSA-N
XLogP2.17
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide with MolForge

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Related Compounds

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1-[3-[(4-Fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-yloxyethanone
CID 137983563
rel-(1R,2S,3R,7S)-1-(hydroxymethyl)-2-phenyl-5-(4,4,4-trifluorobutanoyl)-5-azaspiro[2.4]heptan-7-ol
CID 155498028
2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155830536
(2S)-N-[(2S,3S)-2-benzyl-3-hydroxy-2-methylbutyl]oxolane-2-carboxamide
CID 99835232
(2S)-N-[(2R,3S)-2-benzyl-3-hydroxy-2-methylbutyl]oxolane-2-carboxamide
CID 99835233
(2R)-N-[(2S,3S)-2-benzyl-3-hydroxy-2-methylbutyl]oxolane-2-carboxamide
CID 100612538
(2R)-N-[(2R,3S)-2-benzyl-3-hydroxy-2-methylbutyl]oxolane-2-carboxamide
CID 100612555
N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 110000392
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-ethoxy-N-methylacetamide
CID 110147434
N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-2-ethoxyacetamide
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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide?
The IUPAC name of 2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide (CID 157011023) is 2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide.
What is the SMILES notation for 2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide?
The canonical SMILES for 2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide is CCOCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(CCC(F)(F)F)C[C@H]2O.
What is the InChIKey of 2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide?
The InChIKey is MKXKJJDHNHNOLY-PSBWJHGTSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-2-28-12-17(27)24-10-15-18(14-6-4-3-5-7-14)19(15)13-25(11-16(19)26)9-8-20(21,22)23/h3-7,15-16,18,26H,2,8-13H2,1H3,(H,24,27)/t15-,16-,18-,19-/m1/s1.
What are the key properties of 2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide?
2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide has a molecular weight of 400.44 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide is sourced from PubChem (CID 157011023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).