1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C18H20F3NO3 — CID 154817760

IUPAC1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C18H20F3NO3/c19-18(20,21)12-3-1-11(2-4-12)7-16(24)22-8-14-13(9-23)15-5-6-17(14,10-22)25-15/h1-4,13-15,23H,5-10H2/t13-,14+,15+,17+/m0/s1
InChIKeyNMFTWRSCBPYCFF-KLZNWCGWSA-N
MW355.36 g/mol
LogP2.25
Rot. Bonds3

About 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 154817760) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID154817760
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C18H20F3NO3/c19-18(20,21)12-3-1-11(2-4-12)7-16(24)22-8-14-13(9-23)15-5-6-17(14,10-22)25-15/h1-4,13-15,23H,5-10H2/t13-,14+,15+,17+/m0/s1
InChIKeyNMFTWRSCBPYCFF-KLZNWCGWSA-N
XLogP2.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 154817760) is 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NMFTWRSCBPYCFF-KLZNWCGWSA-N. The full InChI is InChI=1S/C18H20F3NO3/c19-18(20,21)12-3-1-11(2-4-12)7-16(24)22-8-14-13(9-23)15-5-6-17(14,10-22)25-15/h1-4,13-15,23H,5-10H2/t13-,14+,15+,17+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 355.36 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 154817760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).