8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane

C19H18ClF3N2O3S — CID 121195733

IUPAC8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1C2CCC1CC(Oc1ccccn1)C2
InChIInChI=1S/C19H18ClF3N2O3S/c20-17-7-6-15(11-16(17)19(21,22)23)29(26,27)25-12-4-5-13(25)10-14(9-12)28-18-3-1-2-8-24-18/h1-3,6-8,11-14H,4-5,9-10H2
InChIKeyDDYNOGBYEHHAGJ-UHFFFAOYSA-N
MW446.88 g/mol
LogP4.52
Rot. Bonds4

About 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane

8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane (PubChem CID 121195733) has the molecular formula C19H18ClF3N2O3S and a molecular weight of 446.88 g/mol. Its IUPAC name is 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane
PubChem CID121195733
Molecular FormulaC19H18ClF3N2O3S
Molecular Weight446.88 g/mol
Exact Mass446.07
IUPAC Name8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1C2CCC1CC(Oc1ccccn1)C2
InChIInChI=1S/C19H18ClF3N2O3S/c20-17-7-6-15(11-16(17)19(21,22)23)29(26,27)25-12-4-5-13(25)10-14(9-12)28-18-3-1-2-8-24-18/h1-3,6-8,11-14H,4-5,9-10H2
InChIKeyDDYNOGBYEHHAGJ-UHFFFAOYSA-N
XLogP4.52
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane (CID 121195733) is 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1C2CCC1CC(Oc1ccccn1)C2.
What is the InChIKey of 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane?
The InChIKey is DDYNOGBYEHHAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3S/c20-17-7-6-15(11-16(17)19(21,22)23)29(26,27)25-12-4-5-13(25)10-14(9-12)28-18-3-1-2-8-24-18/h1-3,6-8,11-14H,4-5,9-10H2.
What are the key properties of 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane?
8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane has a molecular weight of 446.88 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 121195733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).