2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide

C21H35F3N2O4 — CID 54657517

IUPAC2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1
InChIInChI=1S/C21H35F3N2O4/c22-21(23,24)8-9-26-12-16(27)13-29-14-19-18(26)7-6-17(30-19)10-20(28)25-11-15-4-2-1-3-5-15/h15-19,27H,1-14H2,(H,25,28)/t16-,17+,18-,19+/m1/s1
InChIKeyLOZCXWBJFMLABO-HCXYKTFWSA-N
MW436.52 g/mol
LogP2.63
Rot. Bonds6

About 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide

2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide (PubChem CID 54657517) has the molecular formula C21H35F3N2O4 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
PubChem CID54657517
Molecular FormulaC21H35F3N2O4
Molecular Weight436.52 g/mol
Exact Mass436.25
IUPAC Name2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1
InChIInChI=1S/C21H35F3N2O4/c22-21(23,24)8-9-26-12-16(27)13-29-14-19-18(26)7-6-17(30-19)10-20(28)25-11-15-4-2-1-3-5-15/h15-19,27H,1-14H2,(H,25,28)/t16-,17+,18-,19+/m1/s1
InChIKeyLOZCXWBJFMLABO-HCXYKTFWSA-N
XLogP2.63
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?
The IUPAC name of 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide (CID 54657517) is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide.
What is the SMILES notation for 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?
The canonical SMILES for 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide is O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1.
What is the InChIKey of 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?
The InChIKey is LOZCXWBJFMLABO-HCXYKTFWSA-N. The full InChI is InChI=1S/C21H35F3N2O4/c22-21(23,24)8-9-26-12-16(27)13-29-14-19-18(26)7-6-17(30-19)10-20(28)25-11-15-4-2-1-3-5-15/h15-19,27H,1-14H2,(H,25,28)/t16-,17+,18-,19+/m1/s1.
What are the key properties of 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide has a molecular weight of 436.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 54657517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).