(1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane

C26H32F3N3O5S2 — CID 46206286

IUPAC(1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCC[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F)N1[C@@H]2CC[C@@H]1CC(Oc1ccncc1)C2
InChIInChI=1S/C26H32F3N3O5S2/c27-26(28,29)24-7-1-2-8-25(24)39(35,36)31-15-3-5-19(31)6-4-16-38(33,34)32-20-9-10-21(32)18-23(17-20)37-22-11-13-30-14-12-22/h1-2,7-8,11-14,19-21,23H,3-6,9-10,15-18H2/t19-,20+,21+/m0/s1
InChIKeyBSLZVLUDTQOVDN-PWRODBHTSA-N
MW587.69 g/mol
LogP4.44
Rot. Bonds9

About (1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane

(1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane (PubChem CID 46206286) has the molecular formula C26H32F3N3O5S2 and a molecular weight of 587.69 g/mol. Its IUPAC name is (1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane
PubChem CID46206286
Molecular FormulaC26H32F3N3O5S2
Molecular Weight587.69 g/mol
Exact Mass587.17
IUPAC Name(1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCC[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F)N1[C@@H]2CC[C@@H]1CC(Oc1ccncc1)C2
InChIInChI=1S/C26H32F3N3O5S2/c27-26(28,29)24-7-1-2-8-25(24)39(35,36)31-15-3-5-19(31)6-4-16-38(33,34)32-20-9-10-21(32)18-23(17-20)37-22-11-13-30-14-12-22/h1-2,7-8,11-14,19-21,23H,3-6,9-10,15-18H2/t19-,20+,21+/m0/s1
InChIKeyBSLZVLUDTQOVDN-PWRODBHTSA-N
XLogP4.44
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane (CID 46206286) is (1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane is O=S(=O)(CCC[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F)N1[C@@H]2CC[C@@H]1CC(Oc1ccncc1)C2.
What is the InChIKey of (1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is BSLZVLUDTQOVDN-PWRODBHTSA-N. The full InChI is InChI=1S/C26H32F3N3O5S2/c27-26(28,29)24-7-1-2-8-25(24)39(35,36)31-15-3-5-19(31)6-4-16-38(33,34)32-20-9-10-21(32)18-23(17-20)37-22-11-13-30-14-12-22/h1-2,7-8,11-14,19-21,23H,3-6,9-10,15-18H2/t19-,20+,21+/m0/s1.
What are the key properties of (1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane?
(1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 587.69 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 46206286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).