(S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol

C26H25F3N2O — CID 70683573

IUPAC(S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CCN1C[C@@H]2/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N2O/c27-26(28,29)20-5-3-4-17(14-20)8-9-19-16-31-13-11-18(19)15-24(31)25(32)22-10-12-30-23-7-2-1-6-21(22)23/h1-10,12,14,18-19,24-25,32H,11,13,15-16H2/b9-8+/t18-,19-,24+,25-/m0/s1
InChIKeyMCYMAMQLRYYHLX-DBYNXPCDSA-N
MW438.49 g/mol
LogP5.71
Rot. Bonds4

About (S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol

(S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 70683573) has the molecular formula C26H25F3N2O and a molecular weight of 438.49 g/mol. Its IUPAC name is (S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name(S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID70683573
Molecular FormulaC26H25F3N2O
Molecular Weight438.49 g/mol
Exact Mass438.19
IUPAC Name(S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESO[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CCN1C[C@@H]2/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N2O/c27-26(28,29)20-5-3-4-17(14-20)8-9-19-16-31-13-11-18(19)15-24(31)25(32)22-10-12-30-23-7-2-1-6-21(22)23/h1-10,12,14,18-19,24-25,32H,11,13,15-16H2/b9-8+/t18-,19-,24+,25-/m0/s1
InChIKeyMCYMAMQLRYYHLX-DBYNXPCDSA-N
XLogP5.71
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of (S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 70683573) is (S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for (S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for (S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol is O[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CCN1C[C@@H]2/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is MCYMAMQLRYYHLX-DBYNXPCDSA-N. The full InChI is InChI=1S/C26H25F3N2O/c27-26(28,29)20-5-3-4-17(14-20)8-9-19-16-31-13-11-18(19)15-24(31)25(32)22-10-12-30-23-7-2-1-6-21(22)23/h1-10,12,14,18-19,24-25,32H,11,13,15-16H2/b9-8+/t18-,19-,24+,25-/m0/s1.
What are the key properties of (S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
(S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 438.49 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 70683573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).