(2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one

C25H22F3NO3S — CID 177222066

IUPAC(2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one
SMILESCO[C@@](C(=O)N1[C@H]2CC[C@@H]1C=C(c1cc3cc(O)ccc3s1)C2)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H22F3NO3S/c1-32-24(25(26,27)28,17-5-3-2-4-6-17)23(31)29-18-7-8-19(29)12-15(11-18)22-14-16-13-20(30)9-10-21(16)33-22/h2-6,9-11,13-14,18-19,30H,7-8,12H2,1H3/t18-,19+,24-/m1/s1
InChIKeyAJKMELGYQPBGKA-YDIMBITNSA-N
MW473.52 g/mol
LogP5.86
Rot. Bonds4

About (2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one

(2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one (PubChem CID 177222066) has the molecular formula C25H22F3NO3S and a molecular weight of 473.52 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one
PubChem CID177222066
Molecular FormulaC25H22F3NO3S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name(2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one
SMILESCO[C@@](C(=O)N1[C@H]2CC[C@@H]1C=C(c1cc3cc(O)ccc3s1)C2)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H22F3NO3S/c1-32-24(25(26,27)28,17-5-3-2-4-6-17)23(31)29-18-7-8-19(29)12-15(11-18)22-14-16-13-20(30)9-10-21(16)33-22/h2-6,9-11,13-14,18-19,30H,7-8,12H2,1H3/t18-,19+,24-/m1/s1
InChIKeyAJKMELGYQPBGKA-YDIMBITNSA-N
XLogP5.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one (CID 177222066) is (2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one is CO[C@@](C(=O)N1[C@H]2CC[C@@H]1C=C(c1cc3cc(O)ccc3s1)C2)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one?
The InChIKey is AJKMELGYQPBGKA-YDIMBITNSA-N. The full InChI is InChI=1S/C25H22F3NO3S/c1-32-24(25(26,27)28,17-5-3-2-4-6-17)23(31)29-18-7-8-19(29)12-15(11-18)22-14-16-13-20(30)9-10-21(16)33-22/h2-6,9-11,13-14,18-19,30H,7-8,12H2,1H3/t18-,19+,24-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one?
(2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one has a molecular weight of 473.52 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-1-[(1R,5S)-3-(5-hydroxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-methoxy-2-phenylpropan-1-one is sourced from PubChem (CID 177222066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).