2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide

C27H33F3N2O4 — CID 54658322

IUPAC2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1
InChIInChI=1S/C27H33F3N2O4/c1-18(20-5-3-2-4-6-20)31-26(34)13-23-11-12-24-25(36-23)17-35-16-22(33)15-32(24)14-19-7-9-21(10-8-19)27(28,29)30/h2-10,18,22-25,33H,11-17H2,1H3,(H,31,34)/t18-,22-,23+,24+,25-/m1/s1
InChIKeyJNSFRWOELQVFNZ-ZZFOHPEVSA-N
MW506.57 g/mol
LogP4.08
Rot. Bonds6

About 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 54658322) has the molecular formula C27H33F3N2O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID54658322
Molecular FormulaC27H33F3N2O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1
InChIInChI=1S/C27H33F3N2O4/c1-18(20-5-3-2-4-6-20)31-26(34)13-23-11-12-24-25(36-23)17-35-16-22(33)15-32(24)14-19-7-9-21(10-8-19)27(28,29)30/h2-10,18,22-25,33H,11-17H2,1H3,(H,31,34)/t18-,22-,23+,24+,25-/m1/s1
InChIKeyJNSFRWOELQVFNZ-ZZFOHPEVSA-N
XLogP4.08
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 54658322) is 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(C(F)(F)F)cc2)O1)c1ccccc1.
What is the InChIKey of 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is JNSFRWOELQVFNZ-ZZFOHPEVSA-N. The full InChI is InChI=1S/C27H33F3N2O4/c1-18(20-5-3-2-4-6-20)31-26(34)13-23-11-12-24-25(36-23)17-35-16-22(33)15-32(24)14-19-7-9-21(10-8-19)27(28,29)30/h2-10,18,22-25,33H,11-17H2,1H3,(H,31,34)/t18-,22-,23+,24+,25-/m1/s1.
What are the key properties of 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 506.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 54658322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).