methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate

C23H24F3NO2 — CID 122578010

IUPACmethyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate
SMILESCOC(=O)CCN1CCCC2C[C@@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C23H24F3NO2/c1-29-22(28)10-12-27-11-2-3-17-14-21(27)20-13-16(6-9-19(17)20)15-4-7-18(8-5-15)23(24,25)26/h4-9,13,17,21H,2-3,10-12,14H2,1H3/t17?,21-/m1/s1
InChIKeyHVWOMMYBOCGHLF-FBLFFUNLSA-N
MW403.44 g/mol
LogP5.56
Rot. Bonds4

About methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate

methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate (PubChem CID 122578010) has the molecular formula C23H24F3NO2 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate
PubChem CID122578010
Molecular FormulaC23H24F3NO2
Molecular Weight403.44 g/mol
Exact Mass403.18
IUPAC Namemethyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate
SMILESCOC(=O)CCN1CCCC2C[C@@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C23H24F3NO2/c1-29-22(28)10-12-27-11-2-3-17-14-21(27)20-13-16(6-9-19(17)20)15-4-7-18(8-5-15)23(24,25)26/h4-9,13,17,21H,2-3,10-12,14H2,1H3/t17?,21-/m1/s1
InChIKeyHVWOMMYBOCGHLF-FBLFFUNLSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate?
The IUPAC name of methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate (CID 122578010) is methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate.
What is the SMILES notation for methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate?
The canonical SMILES for methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate is COC(=O)CCN1CCCC2C[C@@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate?
The InChIKey is HVWOMMYBOCGHLF-FBLFFUNLSA-N. The full InChI is InChI=1S/C23H24F3NO2/c1-29-22(28)10-12-27-11-2-3-17-14-21(27)20-13-16(6-9-19(17)20)15-4-7-18(8-5-15)23(24,25)26/h4-9,13,17,21H,2-3,10-12,14H2,1H3/t17?,21-/m1/s1.
What are the key properties of methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate?
methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate has a molecular weight of 403.44 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(8R)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate is sourced from PubChem (CID 122578010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).